0s autopkgtest [05:32:35]: starting date and time: 2024-03-27 05:32:35+0000 0s autopkgtest [05:32:35]: git checkout: 4a1cd702 l/adt_testbed: don't blame the testbed for unsolvable build deps 0s autopkgtest [05:32:35]: host juju-7f2275-prod-proposed-migration-environment-2; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.87rp61rm/out --timeout-copy=6000 --setup-commands /home/ubuntu/autopkgtest-cloud/worker-config-production/setup-canonical.sh --apt-pocket=proposed --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=python3-defaults/3.12.2-0ubuntu1 -- ssh -s /home/ubuntu/autopkgtest/ssh-setup/nova -- --flavor autopkgtest --security-groups autopkgtest-juju-7f2275-prod-proposed-migration-environment-2@bos02-ppc64el-7.secgroup --name adt-noble-ppc64el-pycifrw-20240327-053235-juju-7f2275-prod-proposed-migration-environment-2-4274cf8e-e06b-4712-a0a6-3ac05bf545ce --image adt/ubuntu-noble-ppc64el-server --keyname testbed-juju-7f2275-prod-proposed-migration-environment-2 --net-id=net_prod-proposed-migration -e TERM=linux -e ''"'"'http_proxy=http://squid.internal:3128'"'"'' -e ''"'"'https_proxy=http://squid.internal:3128'"'"'' -e ''"'"'no_proxy=127.0.0.1,127.0.1.1,login.ubuntu.com,localhost,localdomain,novalocal,internal,archive.ubuntu.com,ports.ubuntu.com,security.ubuntu.com,ddebs.ubuntu.com,changelogs.ubuntu.com,launchpadlibrarian.net,launchpadcontent.net,launchpad.net,10.24.0.0/24,keystone.ps5.canonical.com,objectstorage.prodstack5.canonical.com'"'"'' --mirror=http://ftpmaster.internal/ubuntu/ 129s autopkgtest [05:34:44]: testbed dpkg architecture: ppc64el 129s autopkgtest [05:34:44]: testbed apt version: 2.7.12 129s autopkgtest [05:34:44]: @@@@@@@@@@@@@@@@@@@@ test bed setup 130s Get:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease [117 kB] 130s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/main Sources [497 kB] 130s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/universe Sources [3964 kB] 131s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/multiverse Sources [55.4 kB] 131s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/restricted Sources [8504 B] 131s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el Packages [702 kB] 131s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el c-n-f Metadata [3116 B] 131s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/restricted ppc64el Packages [1372 B] 131s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/restricted ppc64el c-n-f Metadata [116 B] 131s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/universe ppc64el Packages [4217 kB] 131s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/universe ppc64el c-n-f Metadata [8652 B] 131s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/multiverse ppc64el Packages [62.2 kB] 131s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/multiverse ppc64el c-n-f Metadata [116 B] 134s Fetched 9637 kB in 2s (4232 kB/s) 134s Reading package lists... 136s Reading package lists... 136s Building dependency tree... 136s Reading state information... 136s Calculating upgrade... 136s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 136s Reading package lists... 137s Building dependency tree... 137s Reading state information... 137s 0 upgraded, 0 newly installed, 0 to remove and 248 not upgraded. 137s Hit:1 http://ftpmaster.internal/ubuntu noble-proposed InRelease 137s Hit:2 http://ftpmaster.internal/ubuntu noble InRelease 138s Hit:3 http://ftpmaster.internal/ubuntu noble-updates InRelease 138s Hit:4 http://ftpmaster.internal/ubuntu noble-security InRelease 139s Reading package lists... 139s Reading package lists... 139s Building dependency tree... 139s Reading state information... 139s Calculating upgrade... 139s The following packages were automatically installed and are no longer required: 139s libaio1 libnetplan0 python3-distutils python3-lib2to3 139s Use 'sudo apt autoremove' to remove them. 139s The following packages will be REMOVED: 139s libapt-pkg6.0 libarchive13 libatm1 libcurl3-gnutls libcurl4 libdb5.3 libelf1 139s libext2fs2 libgdbm-compat4 libgdbm6 libglib2.0-0 libgnutls30 libgpgme11 139s libhogweed6 libmagic1 libnettle8 libnpth0 libnvme1 libparted2 libperl5.38 139s libpng16-16 libpsl5 libreadline8 libreiserfscore0 libssl3 libtirpc3 liburcu8 139s libuv1 139s The following NEW packages will be installed: 139s bpfcc-tools bpftrace fontconfig-config fonts-dejavu-core fonts-dejavu-mono 139s ieee-data libaio1t64 libapt-pkg6.0t64 libarchive13t64 libatm1t64 libbpfcc 139s libc-dev-bin libc-devtools libc6-dev libclang-cpp18 libclang1-18 139s libcrypt-dev libcurl3t64-gnutls libcurl4t64 libdb5.3t64 libdeflate0 139s libdw1t64 libelf1t64 libext2fs2t64 libfontconfig1 libgd3 libgdbm-compat4t64 139s libgdbm6t64 libglib2.0-0t64 libgnutls30t64 libgpgme11t64 libhogweed6t64 139s libjbig0 libjpeg-turbo8 libjpeg8 liblerc4 libllvm18 libmagic1t64 libnetplan1 139s libnettle8t64 libnpth0t64 libnvme1t64 libparted2t64 libperl5.38t64 139s libpng16-16t64 libpsl5t64 libreadline8t64 libreiserfscore0t64 libsharpyuv0 139s libssl3t64 libtiff6 libtirpc3t64 libunwind8 liburcu8t64 libuv1t64 libwebp7 139s libxpm4 linux-headers-6.8.0-20 linux-headers-6.8.0-20-generic 139s linux-image-6.8.0-20-generic linux-libc-dev linux-modules-6.8.0-20-generic 139s linux-modules-extra-6.8.0-20-generic linux-tools-6.8.0-20 139s linux-tools-6.8.0-20-generic linux-tools-common manpages manpages-dev 139s python3-bpfcc python3-netaddr rpcsvc-proto ubuntu-kernel-accessories 139s xdg-user-dirs 139s The following packages will be upgraded: 139s apparmor apt apt-utils base-files bash bc bind9-dnsutils bind9-host 139s bind9-libs binutils binutils-common binutils-powerpc64le-linux-gnu bolt 139s bsdextrautils bsdutils btrfs-progs coreutils cryptsetup-bin curl dbus 139s dbus-bin dbus-daemon dbus-session-bus-common dbus-system-bus-common 139s dbus-user-session dhcpcd-base dirmngr dmsetup dpkg dpkg-dev e2fsprogs 139s e2fsprogs-l10n eject fdisk file ftp fwupd gawk gcc-13-base gcc-14-base 139s gir1.2-girepository-2.0 gir1.2-glib-2.0 gnupg gnupg-l10n gnupg-utils gpg 139s gpg-agent gpg-wks-client gpgconf gpgsm gpgv groff-base grub-common 139s grub-ieee1275 grub-ieee1275-bin grub2-common ibverbs-providers 139s inetutils-telnet info initramfs-tools initramfs-tools-bin 139s initramfs-tools-core install-info iproute2 jq keyboxd kmod kpartx 139s krb5-locales libapparmor1 libaudit-common libaudit1 libbinutils libblkid1 139s libblockdev-crypto3 libblockdev-fs3 libblockdev-loop3 libblockdev-mdraid3 139s libblockdev-nvme3 libblockdev-part3 libblockdev-swap3 libblockdev-utils3 139s libblockdev3 libbpf1 libbrotli1 libcap-ng0 libcom-err2 libcryptsetup12 139s libctf-nobfd0 libctf0 libdbus-1-3 libdebconfclient0 libdevmapper1.02.1 139s libdpkg-perl libevent-core-2.1-7 libexpat1 libfdisk1 libfido2-1 libfreetype6 139s libftdi1-2 libfwupd2 libgcc-s1 libgirepository-1.0-1 libglib2.0-data 139s libgssapi-krb5-2 libgudev-1.0-0 libgusb2 libibverbs1 libjcat1 libjq1 139s libjson-glib-1.0-0 libjson-glib-1.0-common libk5crypto3 libkmod2 libkrb5-3 139s libkrb5support0 libldap-common libldap2 liblocale-gettext-perl liblzma5 139s libmagic-mgc libmbim-glib4 libmbim-proxy libmm-glib0 libmount1 libnghttp2-14 139s libnsl2 libnss-systemd libpam-modules libpam-modules-bin libpam-runtime 139s libpam-systemd libpam0g libplymouth5 libpolkit-agent-1-0 139s libpolkit-gobject-1-0 libproc2-0 libprotobuf-c1 libpython3-stdlib 139s libpython3.11-minimal libpython3.11-stdlib libpython3.12-minimal 139s libpython3.12-stdlib libqmi-glib5 libqmi-proxy libqrtr-glib0 librtmp1 139s libsasl2-2 libsasl2-modules libsasl2-modules-db libseccomp2 libselinux1 139s libsemanage-common libsemanage2 libsframe1 libslang2 libsmartcols1 139s libsqlite3-0 libss2 libssh-4 libstdc++6 libsystemd-shared libsystemd0 139s libtext-charwidth-perl libtext-iconv-perl libtirpc-common libudev1 139s libudisks2-0 libusb-1.0-0 libuuid1 libvolume-key1 libxml2 libxmlb2 libxmuu1 139s linux-generic linux-headers-generic linux-headers-virtual 139s linux-image-generic linux-image-virtual linux-virtual logsave lshw lsof 139s man-db motd-news-config mount mtr-tiny multipath-tools netplan-generator 139s netplan.io openssh-client openssh-server openssh-sftp-server openssl parted 139s perl perl-base perl-modules-5.38 pinentry-curses plymouth 139s plymouth-theme-ubuntu-text procps python-apt-common python3 python3-apt 139s python3-cryptography python3-dbus python3-distutils python3-gdbm python3-gi 139s python3-lib2to3 python3-minimal python3-netplan python3-pkg-resources 139s python3-pyrsistent python3-setuptools python3-typing-extensions python3-yaml 139s python3.11 python3.11-minimal python3.12 python3.12-minimal readline-common 139s rsync rsyslog shared-mime-info sudo systemd systemd-dev systemd-resolved 139s systemd-sysv systemd-timesyncd tcpdump telnet tnftp ubuntu-pro-client 139s ubuntu-pro-client-l10n udev udisks2 usb.ids util-linux uuid-runtime 139s vim-common vim-tiny wget xxd xz-utils zlib1g 140s 248 upgraded, 73 newly installed, 28 to remove and 0 not upgraded. 140s Need to get 390 MB of archives. 140s After this operation, 640 MB of additional disk space will be used. 140s Get:1 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el motd-news-config all 13ubuntu8 [5098 B] 140s Get:2 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el base-files ppc64el 13ubuntu8 [74.5 kB] 140s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el bash ppc64el 5.2.21-2ubuntu3 [977 kB] 140s Get:4 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el bsdutils ppc64el 1:2.39.3-9ubuntu2 [98.3 kB] 140s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el coreutils ppc64el 9.4-3ubuntu3 [1523 kB] 140s Get:6 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libudisks2-0 ppc64el 2.10.1-6 [182 kB] 140s Get:7 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el udisks2 ppc64el 2.10.1-6 [344 kB] 141s Get:8 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el shared-mime-info ppc64el 2.4-1build1 [481 kB] 141s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gir1.2-girepository-2.0 ppc64el 1.79.1-1ubuntu6 [24.8 kB] 141s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gir1.2-glib-2.0 ppc64el 2.79.3-3ubuntu5 [182 kB] 141s Get:11 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgirepository-1.0-1 ppc64el 1.79.1-1ubuntu6 [93.8 kB] 141s Get:12 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-gi ppc64el 3.47.0-3build1 [261 kB] 141s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-dbus ppc64el 1.3.2-5build2 [107 kB] 141s Get:14 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libnetplan1 ppc64el 1.0-1 [136 kB] 141s Get:15 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-netplan ppc64el 1.0-1 [21.8 kB] 141s Get:16 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el netplan-generator ppc64el 1.0-1 [59.2 kB] 141s Get:17 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el initramfs-tools-bin ppc64el 0.142ubuntu23 [21.0 kB] 141s Get:18 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el initramfs-tools-core all 0.142ubuntu23 [50.1 kB] 141s Get:19 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el initramfs-tools all 0.142ubuntu23 [9058 B] 141s Get:20 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el netplan.io ppc64el 1.0-1 [66.2 kB] 141s Get:21 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libxmlb2 ppc64el 0.3.15-1build1 [82.6 kB] 141s Get:22 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgpgme11t64 ppc64el 1.18.0-4.1ubuntu3 [173 kB] 141s Get:23 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libvolume-key1 ppc64el 0.3.12-7build1 [47.9 kB] 141s Get:24 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libqrtr-glib0 ppc64el 1.2.2-1ubuntu3 [18.3 kB] 141s Get:25 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libqmi-glib5 ppc64el 1.35.2-0ubuntu1 [966 kB] 141s Get:26 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libqmi-proxy ppc64el 1.35.2-0ubuntu1 [6208 B] 141s Get:27 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpolkit-agent-1-0 ppc64el 124-1ubuntu1 [18.8 kB] 141s Get:28 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpolkit-gobject-1-0 ppc64el 124-1ubuntu1 [52.7 kB] 141s Get:29 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libmm-glib0 ppc64el 1.23.4-0ubuntu1 [282 kB] 141s Get:30 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libmbim-glib4 ppc64el 1.31.2-0ubuntu2 [253 kB] 141s Get:31 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libmbim-proxy ppc64el 1.31.2-0ubuntu2 [6274 B] 141s Get:32 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libjson-glib-1.0-common all 1.8.0-2build1 [4210 B] 141s Get:33 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libjson-glib-1.0-0 ppc64el 1.8.0-2build1 [73.6 kB] 141s Get:34 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgusb2 ppc64el 0.4.8-1build1 [43.0 kB] 141s Get:35 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgudev-1.0-0 ppc64el 1:238-3ubuntu2 [15.8 kB] 141s Get:36 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el tnftp ppc64el 20230507-2build1 [116 kB] 141s Get:37 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el tcpdump ppc64el 4.99.4-3ubuntu2 [543 kB] 141s Get:38 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsystemd0 ppc64el 255.4-1ubuntu5 [526 kB] 141s Get:39 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el systemd-dev all 255.4-1ubuntu5 [103 kB] 141s Get:40 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libnss-systemd ppc64el 255.4-1ubuntu5 [208 kB] 141s Get:41 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libudev1 ppc64el 255.4-1ubuntu5 [200 kB] 141s Get:42 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libssl3t64 ppc64el 3.0.13-0ubuntu2 [2125 kB] 142s Get:43 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el systemd ppc64el 255.4-1ubuntu5 [3771 kB] 142s Get:44 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el udev ppc64el 255.4-1ubuntu5 [2038 kB] 143s Get:45 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el systemd-sysv ppc64el 255.4-1ubuntu5 [11.9 kB] 143s Get:46 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpam-systemd ppc64el 255.4-1ubuntu5 [304 kB] 143s Get:47 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el systemd-timesyncd ppc64el 255.4-1ubuntu5 [37.9 kB] 143s Get:48 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsystemd-shared ppc64el 255.4-1ubuntu5 [2351 kB] 143s Get:49 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el systemd-resolved ppc64el 255.4-1ubuntu5 [346 kB] 143s Get:50 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el sudo ppc64el 1.9.15p5-3ubuntu3 [1005 kB] 143s Get:51 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el rsync ppc64el 3.2.7-1build1 [487 kB] 143s Get:52 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-cryptography ppc64el 41.0.7-4build2 [860 kB] 143s Get:53 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el openssl ppc64el 3.0.13-0ubuntu2 [1026 kB] 144s Get:54 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el openssh-sftp-server ppc64el 1:9.6p1-3ubuntu11 [43.7 kB] 144s Get:55 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el openssh-client ppc64el 1:9.6p1-3ubuntu11 [1112 kB] 144s Get:56 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el openssh-server ppc64el 1:9.6p1-3ubuntu11 [627 kB] 144s Get:57 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libssh-4 ppc64el 0.10.6-2build1 [234 kB] 144s Get:58 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsasl2-modules ppc64el 2.1.28+dfsg1-5ubuntu1 [83.1 kB] 144s Get:59 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3.12 ppc64el 3.12.2-4build3 [645 kB] 144s Get:60 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3.12-minimal ppc64el 3.12.2-4build3 [2447 kB] 144s Get:61 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpython3.12-minimal ppc64el 3.12.2-4build3 [836 kB] 144s Get:62 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el grub-ieee1275 ppc64el 2.12-1ubuntu5 [63.1 kB] 144s Get:63 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el grub2-common ppc64el 2.12-1ubuntu5 [752 kB] 144s Get:64 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el grub-common ppc64el 2.12-1ubuntu5 [2356 kB] 145s Get:65 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el grub-ieee1275-bin ppc64el 2.12-1ubuntu5 [687 kB] 145s Get:66 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libparted2t64 ppc64el 3.6-3.1build2 [184 kB] 145s Get:67 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el parted ppc64el 3.6-3.1build2 [58.9 kB] 145s Get:68 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3.11 ppc64el 3.11.8-1build4 [589 kB] 145s Get:69 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3.11-minimal ppc64el 3.11.8-1build4 [2292 kB] 145s Get:70 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpython3.11-minimal ppc64el 3.11.8-1build4 [846 kB] 145s Get:71 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpython3.11-stdlib ppc64el 3.11.8-1build4 [1977 kB] 145s Get:72 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gnupg-utils ppc64el 2.4.4-2ubuntu15 [123 kB] 145s Get:73 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gpg-agent ppc64el 2.4.4-2ubuntu15 [275 kB] 145s Get:74 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gpg-wks-client ppc64el 2.4.4-2ubuntu15 [85.0 kB] 145s Get:75 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gpg ppc64el 2.4.4-2ubuntu15 [706 kB] 145s Get:76 http://ftpmaster.internal/ubuntu noble/main ppc64el libnpth0t64 ppc64el 1.6-3.1 [8864 B] 145s Get:77 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gpgv ppc64el 2.4.4-2ubuntu15 [198 kB] 145s Get:78 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dirmngr ppc64el 2.4.4-2ubuntu15 [391 kB] 146s Get:79 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gnupg all 2.4.4-2ubuntu15 [359 kB] 146s Get:80 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el keyboxd ppc64el 2.4.4-2ubuntu15 [94.3 kB] 146s Get:81 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gpgconf ppc64el 2.4.4-2ubuntu15 [115 kB] 146s Get:82 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gpgsm ppc64el 2.4.4-2ubuntu15 [292 kB] 146s Get:83 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libreadline8t64 ppc64el 8.2-4 [182 kB] 146s Get:84 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gawk ppc64el 1:5.2.1-2build2 [528 kB] 146s Get:85 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el fdisk ppc64el 2.39.3-9ubuntu2 [132 kB] 146s Get:86 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el bc ppc64el 1.07.1-3ubuntu2 [93.2 kB] 146s Get:87 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpython3.12-stdlib ppc64el 3.12.2-4build3 [2082 kB] 146s Get:88 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el perl-base ppc64el 5.38.2-3.2 [1916 kB] 146s Get:89 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el perl-modules-5.38 all 5.38.2-3.2 [3110 kB] 147s Get:90 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-gdbm ppc64el 3.12.2-3ubuntu1.1 [19.8 kB] 147s Get:91 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el man-db ppc64el 2.12.0-3build4 [1274 kB] 147s Get:92 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgdbm6t64 ppc64el 1.23-5.1 [41.9 kB] 147s Get:93 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgdbm-compat4t64 ppc64el 1.23-5.1 [6972 B] 147s Get:94 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libperl5.38t64 ppc64el 5.38.2-3.2 [4957 kB] 147s Get:95 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el perl ppc64el 5.38.2-3.2 [231 kB] 147s Get:96 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libdb5.3t64 ppc64el 5.3.28+dfsg2-6 [875 kB] 147s Get:97 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsasl2-modules-db ppc64el 2.1.28+dfsg1-5ubuntu1 [23.4 kB] 147s Get:98 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsasl2-2 ppc64el 2.1.28+dfsg1-5ubuntu1 [68.0 kB] 147s Get:99 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libnvme1t64 ppc64el 1.8-3 [98.2 kB] 147s Get:100 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el wget ppc64el 1.21.4-1ubuntu2 [382 kB] 147s Get:101 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libcurl4t64 ppc64el 8.5.0-2ubuntu8 [428 kB] 148s Get:102 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el curl ppc64el 8.5.0-2ubuntu8 [234 kB] 148s Get:103 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpsl5t64 ppc64el 0.21.2-1.1 [59.0 kB] 148s Get:104 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libarchive13t64 ppc64el 3.7.2-1.1ubuntu2 [518 kB] 148s Get:105 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el fwupd ppc64el 1.9.15-2 [4634 kB] 149s Get:106 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libcurl3t64-gnutls ppc64el 8.5.0-2ubuntu8 [419 kB] 149s Get:107 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libfwupd2 ppc64el 1.9.15-2 [136 kB] 149s Get:108 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libblockdev3 ppc64el 3.1.0-1build1 [55.2 kB] 149s Get:109 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libblockdev-utils3 ppc64el 3.1.0-1build1 [20.3 kB] 149s Get:110 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libblockdev-swap3 ppc64el 3.1.0-1build1 [8616 B] 149s Get:111 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libblockdev-part3 ppc64el 3.1.0-1build1 [17.5 kB] 149s Get:112 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libblockdev-nvme3 ppc64el 3.1.0-1build1 [20.1 kB] 149s Get:113 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libblockdev-mdraid3 ppc64el 3.1.0-1build1 [14.3 kB] 149s Get:114 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libblockdev-loop3 ppc64el 3.1.0-1build1 [7742 B] 149s Get:115 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el e2fsprogs-l10n all 1.47.0-2.4~exp1ubuntu2 [5996 B] 149s Get:116 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el logsave ppc64el 1.47.0-2.4~exp1ubuntu2 [22.9 kB] 149s Get:117 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libext2fs2t64 ppc64el 1.47.0-2.4~exp1ubuntu2 [270 kB] 149s Get:118 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el e2fsprogs ppc64el 1.47.0-2.4~exp1ubuntu2 [663 kB] 149s Get:119 http://ftpmaster.internal/ubuntu noble/main ppc64el libreiserfscore0t64 ppc64el 1:3.6.27-7.1 [92.7 kB] 149s Get:120 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el btrfs-progs ppc64el 6.6.3-1.1build1 [1352 kB] 149s Get:121 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libblockdev-fs3 ppc64el 3.1.0-1build1 [41.2 kB] 149s Get:122 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libblockdev-crypto3 ppc64el 3.1.0-1build1 [22.5 kB] 149s Get:123 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el bolt ppc64el 0.9.6-2build1 [171 kB] 149s Get:124 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libglib2.0-0t64 ppc64el 2.79.3-3ubuntu5 [1773 kB] 150s Get:125 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libjcat1 ppc64el 0.2.0-2build2 [40.0 kB] 150s Get:126 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libldap2 ppc64el 2.6.7+dfsg-1~exp1ubuntu6 [233 kB] 150s Get:127 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el ubuntu-pro-client-l10n ppc64el 31.2.2 [19.4 kB] 150s Get:128 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el ubuntu-pro-client ppc64el 31.2.2 [215 kB] 150s Get:129 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-apt ppc64el 2.7.7 [181 kB] 150s Get:130 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el apt-utils ppc64el 2.7.14 [226 kB] 150s Get:131 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libapt-pkg6.0t64 ppc64el 2.7.14 [1063 kB] 150s Get:132 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libnettle8t64 ppc64el 3.9.1-2.2 [226 kB] 150s Get:133 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libhogweed6t64 ppc64el 3.9.1-2.2 [208 kB] 150s Get:134 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgnutls30t64 ppc64el 3.8.3-1.1ubuntu2 [1154 kB] 150s Get:135 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el apt ppc64el 2.7.14 [1401 kB] 150s Get:136 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el librtmp1 ppc64el 2.4+20151223.gitfa8646d.1-2build6 [64.4 kB] 150s Get:137 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el liblzma5 ppc64el 5.6.0-0.2 [156 kB] 150s Get:138 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libblkid1 ppc64el 2.39.3-9ubuntu2 [155 kB] 150s Get:139 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el kmod ppc64el 31+20240202-2ubuntu4 [122 kB] 150s Get:140 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libkmod2 ppc64el 31+20240202-2ubuntu4 [64.4 kB] 150s Get:141 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libselinux1 ppc64el 3.5-2ubuntu1 [101 kB] 150s Get:142 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libaudit-common all 1:3.1.2-2.1 [5674 B] 150s Get:143 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libcap-ng0 ppc64el 0.8.4-2build1 [16.2 kB] 150s Get:144 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libaudit1 ppc64el 1:3.1.2-2.1 [52.8 kB] 150s Get:145 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpam0g ppc64el 1.5.3-5ubuntu3 [75.7 kB] 150s Get:146 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpam-modules-bin ppc64el 1.5.3-5ubuntu3 [57.9 kB] 150s Get:147 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpam-modules ppc64el 1.5.3-5ubuntu3 [320 kB] 150s Get:148 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpam-runtime all 1.5.3-5ubuntu3 [40.8 kB] 150s Get:149 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dbus-session-bus-common all 1.14.10-4ubuntu2 [80.3 kB] 150s Get:150 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dbus-user-session ppc64el 1.14.10-4ubuntu2 [9960 B] 150s Get:151 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libapparmor1 ppc64el 4.0.0-beta3-0ubuntu2 [55.0 kB] 150s Get:152 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libexpat1 ppc64el 2.6.1-2 [101 kB] 150s Get:153 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dbus-system-bus-common all 1.14.10-4ubuntu2 [81.5 kB] 150s Get:154 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dbus-bin ppc64el 1.14.10-4ubuntu2 [48.1 kB] 150s Get:155 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dbus ppc64el 1.14.10-4ubuntu2 [26.9 kB] 150s Get:156 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dbus-daemon ppc64el 1.14.10-4ubuntu2 [136 kB] 150s Get:157 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libdbus-1-3 ppc64el 1.14.10-4ubuntu2 [244 kB] 150s Get:158 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libdevmapper1.02.1 ppc64el 2:1.02.185-3ubuntu2 [182 kB] 150s Get:159 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libuuid1 ppc64el 2.39.3-9ubuntu2 [39.3 kB] 150s Get:160 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libcryptsetup12 ppc64el 2:2.7.0-1ubuntu2 [376 kB] 150s Get:161 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libfdisk1 ppc64el 2.39.3-9ubuntu2 [171 kB] 150s Get:162 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libseccomp2 ppc64el 2.5.5-1ubuntu2 [62.5 kB] 150s Get:163 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el mount ppc64el 2.39.3-9ubuntu2 [125 kB] 150s Get:164 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libmount1 ppc64el 2.39.3-9ubuntu2 [169 kB] 150s Get:165 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el zlib1g ppc64el 1:1.3.dfsg-3.1ubuntu1 [72.8 kB] 150s Get:166 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-minimal ppc64el 3.12.2-0ubuntu1 [27.1 kB] 150s Get:167 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3 ppc64el 3.12.2-0ubuntu1 [24.1 kB] 150s Get:168 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libplymouth5 ppc64el 24.004.60-1ubuntu6 [166 kB] 150s Get:169 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpng16-16t64 ppc64el 1.6.43-3 [242 kB] 150s Get:170 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libbrotli1 ppc64el 1.1.0-2build1 [410 kB] 150s Get:171 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libfreetype6 ppc64el 2.13.2+dfsg-1build2 [545 kB] 151s Get:172 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsqlite3-0 ppc64el 3.45.1-1ubuntu1 [804 kB] 151s Get:173 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el pinentry-curses ppc64el 1.2.1-3ubuntu4 [38.7 kB] 151s Get:174 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gcc-14-base ppc64el 14-20240315-1ubuntu1 [47.0 kB] 151s Get:175 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgcc-s1 ppc64el 14-20240315-1ubuntu1 [39.2 kB] 151s Get:176 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libstdc++6 ppc64el 14-20240315-1ubuntu1 [897 kB] 151s Get:177 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python-apt-common all 2.7.7 [19.8 kB] 151s Get:178 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsmartcols1 ppc64el 2.39.3-9ubuntu2 [79.0 kB] 151s Get:179 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el readline-common all 8.2-4 [56.4 kB] 151s Get:180 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el bsdextrautils ppc64el 2.39.3-9ubuntu2 [78.6 kB] 151s Get:181 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el groff-base ppc64el 1.23.0-3build1 [1112 kB] 151s Get:182 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpython3-stdlib ppc64el 3.12.2-0ubuntu1 [9798 B] 151s Get:183 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libfido2-1 ppc64el 1.14.0-1build1 [111 kB] 151s Get:184 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgssapi-krb5-2 ppc64el 1.20.1-6ubuntu1 [185 kB] 151s Get:185 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libkrb5-3 ppc64el 1.20.1-6ubuntu1 [432 kB] 151s Get:186 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libkrb5support0 ppc64el 1.20.1-6ubuntu1 [38.5 kB] 151s Get:187 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libk5crypto3 ppc64el 1.20.1-6ubuntu1 [108 kB] 151s Get:188 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libcom-err2 ppc64el 1.47.0-2.4~exp1ubuntu2 [22.9 kB] 151s Get:189 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libproc2-0 ppc64el 2:4.0.4-4ubuntu2 [68.8 kB] 151s Get:190 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el procps ppc64el 2:4.0.4-4ubuntu2 [736 kB] 151s Get:191 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libnghttp2-14 ppc64el 1.59.0-1build1 [89.0 kB] 151s Get:192 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dpkg ppc64el 1.22.6ubuntu5 [1343 kB] 151s Get:193 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el util-linux ppc64el 2.39.3-9ubuntu2 [1195 kB] 151s Get:194 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libxml2 ppc64el 2.9.14+dfsg-1.3ubuntu2 [840 kB] 151s Get:195 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libbpf1 ppc64el 1:1.3.0-2build1 [216 kB] 151s Get:196 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el iproute2 ppc64el 6.1.0-1ubuntu5 [1384 kB] 151s Get:197 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libelf1t64 ppc64el 0.190-1.1build2 [69.3 kB] 151s Get:198 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dhcpcd-base ppc64el 1:10.0.6-1ubuntu2 [276 kB] 151s Get:199 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el file ppc64el 1:5.45-3 [22.7 kB] 151s Get:200 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libmagic-mgc ppc64el 1:5.45-3 [307 kB] 151s Get:201 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libmagic1t64 ppc64el 1:5.45-3 [106 kB] 151s Get:202 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libtirpc-common all 1.3.4+ds-1.1 [8018 B] 151s Get:203 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el lsof ppc64el 4.95.0-1build2 [256 kB] 151s Get:204 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libnsl2 ppc64el 1.3.0-3build2 [48.9 kB] 151s Get:205 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libtirpc3t64 ppc64el 1.3.4+ds-1.1 [102 kB] 152s Get:206 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el multipath-tools ppc64el 0.9.4-5ubuntu6 [341 kB] 152s Get:207 http://ftpmaster.internal/ubuntu noble/main ppc64el liburcu8t64 ppc64el 0.14.0-3.1 [73.6 kB] 152s Get:208 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el bind9-host ppc64el 1:9.18.24-0ubuntu3 [54.5 kB] 152s Get:209 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el bind9-dnsutils ppc64el 1:9.18.24-0ubuntu3 [167 kB] 152s Get:210 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el bind9-libs ppc64el 1:9.18.24-0ubuntu3 [1436 kB] 152s Get:211 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libuv1t64 ppc64el 1.48.0-1.1 [117 kB] 152s Get:212 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el liblocale-gettext-perl ppc64el 1.07-6ubuntu4 [16.1 kB] 152s Get:213 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el uuid-runtime ppc64el 2.39.3-9ubuntu2 [33.8 kB] 152s Get:214 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libdebconfclient0 ppc64el 0.271ubuntu2 [11.2 kB] 152s Get:215 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsemanage-common all 3.5-1build4 [10.1 kB] 152s Get:216 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsemanage2 ppc64el 3.5-1build4 [115 kB] 152s Get:217 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el install-info ppc64el 7.1-3build1 [64.5 kB] 152s Get:218 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gcc-13-base ppc64el 13.2.0-21ubuntu1 [48.3 kB] 152s Get:219 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libss2 ppc64el 1.47.0-2.4~exp1ubuntu2 [18.0 kB] 152s Get:220 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dmsetup ppc64el 2:1.02.185-3ubuntu2 [91.8 kB] 152s Get:221 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el eject ppc64el 2.39.3-9ubuntu2 [28.2 kB] 152s Get:222 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el krb5-locales all 1.20.1-6ubuntu1 [13.8 kB] 152s Get:223 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libglib2.0-data all 2.79.3-3ubuntu5 [46.6 kB] 152s Get:224 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libslang2 ppc64el 2.3.3-3build1 [501 kB] 153s Get:225 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libtext-charwidth-perl ppc64el 0.04-11build2 [9506 B] 153s Get:226 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libtext-iconv-perl ppc64el 1.7-8build2 [13.7 kB] 153s Get:227 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-yaml ppc64el 6.0.1-2build1 [123 kB] 153s Get:228 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-setuptools all 68.1.2-2ubuntu1 [396 kB] 153s Get:229 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-pkg-resources all 68.1.2-2ubuntu1 [168 kB] 153s Get:230 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el rsyslog ppc64el 8.2312.0-3ubuntu7 [629 kB] 153s Get:231 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el vim-tiny ppc64el 2:9.1.0016-1ubuntu6 [1042 kB] 153s Get:232 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el vim-common all 2:9.1.0016-1ubuntu6 [385 kB] 153s Get:233 http://ftpmaster.internal/ubuntu noble/main ppc64el xdg-user-dirs ppc64el 0.18-1 [20.0 kB] 153s Get:234 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el xxd ppc64el 2:9.1.0016-1ubuntu6 [63.7 kB] 153s Get:235 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el apparmor ppc64el 4.0.0-beta3-0ubuntu2 [747 kB] 153s Get:236 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el ftp all 20230507-2build1 [4724 B] 153s Get:237 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el inetutils-telnet ppc64el 2:2.5-3ubuntu3 [115 kB] 153s Get:238 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el info ppc64el 7.1-3build1 [188 kB] 153s Get:239 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libusb-1.0-0 ppc64el 2:1.0.27-1 [64.0 kB] 153s Get:240 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libxmuu1 ppc64el 2:1.1.3-3build1 [9488 B] 153s Get:241 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el lshw ppc64el 02.19.git.2021.06.19.996aaad9c7-2build2 [334 kB] 153s Get:242 http://ftpmaster.internal/ubuntu noble/main ppc64el manpages all 6.05.01-1 [1340 kB] 154s Get:243 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el mtr-tiny ppc64el 0.95-1.1build1 [62.8 kB] 154s Get:244 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el plymouth-theme-ubuntu-text ppc64el 24.004.60-1ubuntu6 [11.1 kB] 154s Get:245 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el plymouth ppc64el 24.004.60-1ubuntu6 [155 kB] 154s Get:246 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el telnet all 0.17+2.5-3ubuntu3 [3682 B] 154s Get:247 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el usb.ids all 2024.03.18-1 [223 kB] 154s Get:248 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el xz-utils ppc64el 5.6.0-0.2 [281 kB] 154s Get:249 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libctf0 ppc64el 2.42-4ubuntu1 [112 kB] 154s Get:250 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libctf-nobfd0 ppc64el 2.42-4ubuntu1 [112 kB] 154s Get:251 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el binutils-powerpc64le-linux-gnu ppc64el 2.42-4ubuntu1 [2473 kB] 154s Get:252 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libbinutils ppc64el 2.42-4ubuntu1 [699 kB] 154s Get:253 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el binutils ppc64el 2.42-4ubuntu1 [3078 B] 154s Get:254 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el binutils-common ppc64el 2.42-4ubuntu1 [217 kB] 154s Get:255 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsframe1 ppc64el 2.42-4ubuntu1 [16.0 kB] 154s Get:256 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libllvm18 ppc64el 1:18.1.2-1ubuntu2 [28.9 MB] 159s Get:257 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libclang-cpp18 ppc64el 1:18.1.2-1ubuntu2 [14.6 MB] 161s Get:258 http://ftpmaster.internal/ubuntu noble-proposed/universe ppc64el libbpfcc ppc64el 0.29.1+ds-1ubuntu4 [707 kB] 161s Get:259 http://ftpmaster.internal/ubuntu noble-proposed/universe ppc64el python3-bpfcc all 0.29.1+ds-1ubuntu4 [40.2 kB] 161s Get:260 http://ftpmaster.internal/ubuntu noble/main ppc64el ieee-data all 20220827.1 [2113 kB] 162s Get:261 http://ftpmaster.internal/ubuntu noble/main ppc64el python3-netaddr all 0.8.0-2ubuntu1 [319 kB] 162s Get:262 http://ftpmaster.internal/ubuntu noble-proposed/universe ppc64el bpfcc-tools all 0.29.1+ds-1ubuntu4 [687 kB] 162s Get:263 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libclang1-18 ppc64el 1:18.1.2-1ubuntu2 [8725 kB] 164s Get:264 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libdw1t64 ppc64el 0.190-1.1build2 [301 kB] 164s Get:265 http://ftpmaster.internal/ubuntu noble-proposed/universe ppc64el bpftrace ppc64el 0.20.2-1ubuntu1 [1058 kB] 164s Get:266 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el cryptsetup-bin ppc64el 2:2.7.0-1ubuntu2 [227 kB] 164s Get:267 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dpkg-dev all 1.22.6ubuntu5 [1074 kB] 164s Get:268 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libdpkg-perl all 1.22.6ubuntu5 [269 kB] 164s Get:269 http://ftpmaster.internal/ubuntu noble/main ppc64el fonts-dejavu-mono all 2.37-8 [502 kB] 164s Get:270 http://ftpmaster.internal/ubuntu noble/main ppc64el fonts-dejavu-core all 2.37-8 [835 kB] 164s Get:271 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el fontconfig-config ppc64el 2.15.0-1.1ubuntu1 [37.4 kB] 164s Get:272 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libprotobuf-c1 ppc64el 1.4.1-1ubuntu3 [25.9 kB] 164s Get:273 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gnupg-l10n all 2.4.4-2ubuntu15 [65.8 kB] 164s Get:274 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libibverbs1 ppc64el 50.0-2build1 [74.4 kB] 164s Get:275 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el ibverbs-providers ppc64el 50.0-2build1 [420 kB] 165s Get:276 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el jq ppc64el 1.7.1-3 [66.1 kB] 165s Get:277 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libjq1 ppc64el 1.7.1-3 [173 kB] 165s Get:278 http://ftpmaster.internal/ubuntu noble/main ppc64el libaio1t64 ppc64el 0.3.113-6 [8188 B] 165s Get:279 http://ftpmaster.internal/ubuntu noble/main ppc64el libatm1t64 ppc64el 1:2.5.1-5.1 [26.9 kB] 165s Get:280 http://ftpmaster.internal/ubuntu noble/main ppc64el libc-dev-bin ppc64el 2.39-0ubuntu6 [21.3 kB] 165s Get:281 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libfontconfig1 ppc64el 2.15.0-1.1ubuntu1 [190 kB] 165s Get:282 http://ftpmaster.internal/ubuntu noble/main ppc64el libjpeg-turbo8 ppc64el 2.1.5-2ubuntu1 [212 kB] 165s Get:283 http://ftpmaster.internal/ubuntu noble/main ppc64el libjpeg8 ppc64el 8c-2ubuntu11 [2148 B] 165s Get:284 http://ftpmaster.internal/ubuntu noble/main ppc64el libdeflate0 ppc64el 1.19-1 [61.9 kB] 165s Get:285 http://ftpmaster.internal/ubuntu noble/main ppc64el libjbig0 ppc64el 2.1-6.1ubuntu1 [34.7 kB] 165s Get:286 http://ftpmaster.internal/ubuntu noble/main ppc64el liblerc4 ppc64el 4.0.0+ds-4ubuntu1 [266 kB] 165s Get:287 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libsharpyuv0 ppc64el 1.3.2-0.4build2 [28.8 kB] 165s Get:288 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libwebp7 ppc64el 1.3.2-0.4build2 [312 kB] 165s Get:289 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libtiff6 ppc64el 4.5.1+git230720-4ubuntu1 [274 kB] 165s Get:290 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libxpm4 ppc64el 1:3.5.17-1build1 [50.2 kB] 165s Get:291 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgd3 ppc64el 2.3.3-9ubuntu3 [162 kB] 165s Get:292 http://ftpmaster.internal/ubuntu noble/main ppc64el libc-devtools ppc64el 2.39-0ubuntu6 [29.6 kB] 165s Get:293 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-libc-dev ppc64el 6.8.0-20.20 [1586 kB] 165s Get:294 http://ftpmaster.internal/ubuntu noble/main ppc64el libcrypt-dev ppc64el 1:4.4.36-4 [167 kB] 165s Get:295 http://ftpmaster.internal/ubuntu noble/main ppc64el rpcsvc-proto ppc64el 1.4.2-0ubuntu6 [82.3 kB] 165s Get:296 http://ftpmaster.internal/ubuntu noble/main ppc64el libc6-dev ppc64el 2.39-0ubuntu6 [2102 kB] 166s Get:297 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libevent-core-2.1-7 ppc64el 2.1.12-stable-9build1 [110 kB] 166s Get:298 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libftdi1-2 ppc64el 1.5-6build4 [32.5 kB] 166s Get:299 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libldap-common all 2.6.7+dfsg-1~exp1ubuntu6 [31.3 kB] 166s Get:300 http://ftpmaster.internal/ubuntu noble/main ppc64el libunwind8 ppc64el 1.6.2-3 [59.9 kB] 166s Get:301 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-modules-6.8.0-20-generic ppc64el 6.8.0-20.20 [31.3 MB] 172s Get:302 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-image-6.8.0-20-generic ppc64el 6.8.0-20.20 [63.9 MB] 201s Get:303 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-modules-extra-6.8.0-20-generic ppc64el 6.8.0-20.20 [103 MB] 269s Get:304 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-generic ppc64el 6.8.0-20.20+1 [1734 B] 269s Get:305 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-image-generic ppc64el 6.8.0-20.20+1 [9698 B] 269s Get:306 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-virtual ppc64el 6.8.0-20.20+1 [1686 B] 269s Get:307 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-image-virtual ppc64el 6.8.0-20.20+1 [9702 B] 269s Get:308 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-headers-virtual ppc64el 6.8.0-20.20+1 [1648 B] 269s Get:309 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-headers-6.8.0-20 all 6.8.0-20.20 [13.6 MB] 278s Get:310 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-headers-6.8.0-20-generic ppc64el 6.8.0-20.20 [3728 kB] 280s Get:311 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-headers-generic ppc64el 6.8.0-20.20+1 [9612 B] 280s Get:312 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-tools-common all 6.8.0-20.20 [437 kB] 280s Get:313 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-tools-6.8.0-20 ppc64el 6.8.0-20.20 [2924 kB] 281s Get:314 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el linux-tools-6.8.0-20-generic ppc64el 6.8.0-20.20 [1730 B] 281s Get:315 http://ftpmaster.internal/ubuntu noble/main ppc64el manpages-dev all 6.05.01-1 [2018 kB] 282s Get:316 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-distutils all 3.12.2-3ubuntu1.1 [133 kB] 282s Get:317 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-lib2to3 all 3.12.2-3ubuntu1.1 [79.1 kB] 282s Get:318 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-pyrsistent ppc64el 0.20.0-1build1 [60.4 kB] 282s Get:319 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-typing-extensions all 4.10.0-1 [60.7 kB] 282s Get:320 http://ftpmaster.internal/ubuntu noble/main ppc64el ubuntu-kernel-accessories ppc64el 1.536build1 [10.5 kB] 282s Get:321 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el kpartx ppc64el 0.9.4-5ubuntu6 [34.4 kB] 283s Preconfiguring packages ... 283s Fetched 390 MB in 2min 23s (2726 kB/s) 283s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70153 files and directories currently installed.) 283s Preparing to unpack .../motd-news-config_13ubuntu8_all.deb ... 283s Unpacking motd-news-config (13ubuntu8) over (13ubuntu7) ... 283s Preparing to unpack .../base-files_13ubuntu8_ppc64el.deb ... 283s Unpacking base-files (13ubuntu8) over (13ubuntu7) ... 283s Setting up base-files (13ubuntu8) ... 284s motd-news.service is a disabled or a static unit not running, not starting it. 284s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70153 files and directories currently installed.) 284s Preparing to unpack .../bash_5.2.21-2ubuntu3_ppc64el.deb ... 284s Unpacking bash (5.2.21-2ubuntu3) over (5.2.21-2ubuntu2) ... 284s Setting up bash (5.2.21-2ubuntu3) ... 284s update-alternatives: using /usr/share/man/man7/bash-builtins.7.gz to provide /usr/share/man/man7/builtins.7.gz (builtins.7.gz) in auto mode 284s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70153 files and directories currently installed.) 284s Preparing to unpack .../bsdutils_1%3a2.39.3-9ubuntu2_ppc64el.deb ... 284s Unpacking bsdutils (1:2.39.3-9ubuntu2) over (1:2.39.3-6ubuntu2) ... 284s Setting up bsdutils (1:2.39.3-9ubuntu2) ... 284s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70153 files and directories currently installed.) 284s Preparing to unpack .../coreutils_9.4-3ubuntu3_ppc64el.deb ... 284s Unpacking coreutils (9.4-3ubuntu3) over (9.4-2ubuntu4) ... 284s Setting up coreutils (9.4-3ubuntu3) ... 284s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70153 files and directories currently installed.) 284s Preparing to unpack .../00-libudisks2-0_2.10.1-6_ppc64el.deb ... 284s Unpacking libudisks2-0:ppc64el (2.10.1-6) over (2.10.1-1ubuntu2) ... 284s Preparing to unpack .../01-udisks2_2.10.1-6_ppc64el.deb ... 284s Unpacking udisks2 (2.10.1-6) over (2.10.1-1ubuntu2) ... 284s Preparing to unpack .../02-shared-mime-info_2.4-1build1_ppc64el.deb ... 284s Unpacking shared-mime-info (2.4-1build1) over (2.4-1) ... 284s Preparing to unpack .../03-gir1.2-girepository-2.0_1.79.1-1ubuntu6_ppc64el.deb ... 284s Unpacking gir1.2-girepository-2.0:ppc64el (1.79.1-1ubuntu6) over (1.79.1-1) ... 285s Preparing to unpack .../04-gir1.2-glib-2.0_2.79.3-3ubuntu5_ppc64el.deb ... 285s Unpacking gir1.2-glib-2.0:ppc64el (2.79.3-3ubuntu5) over (2.79.2-1~ubuntu1) ... 285s Preparing to unpack .../05-libgirepository-1.0-1_1.79.1-1ubuntu6_ppc64el.deb ... 285s Unpacking libgirepository-1.0-1:ppc64el (1.79.1-1ubuntu6) over (1.79.1-1) ... 285s Preparing to unpack .../06-python3-gi_3.47.0-3build1_ppc64el.deb ... 285s Unpacking python3-gi (3.47.0-3build1) over (3.47.0-3) ... 285s Preparing to unpack .../07-python3-dbus_1.3.2-5build2_ppc64el.deb ... 285s Unpacking python3-dbus (1.3.2-5build2) over (1.3.2-5build1) ... 285s Selecting previously unselected package libnetplan1:ppc64el. 285s Preparing to unpack .../08-libnetplan1_1.0-1_ppc64el.deb ... 285s Unpacking libnetplan1:ppc64el (1.0-1) ... 285s Preparing to unpack .../09-python3-netplan_1.0-1_ppc64el.deb ... 285s Unpacking python3-netplan (1.0-1) over (0.107.1-3) ... 285s Preparing to unpack .../10-netplan-generator_1.0-1_ppc64el.deb ... 285s Adding 'diversion of /lib/systemd/system-generators/netplan to /lib/systemd/system-generators/netplan.usr-is-merged by netplan-generator' 285s Unpacking netplan-generator (1.0-1) over (0.107.1-3) ... 285s Preparing to unpack .../11-initramfs-tools-bin_0.142ubuntu23_ppc64el.deb ... 285s Unpacking initramfs-tools-bin (0.142ubuntu23) over (0.142ubuntu20) ... 285s Preparing to unpack .../12-initramfs-tools-core_0.142ubuntu23_all.deb ... 285s Unpacking initramfs-tools-core (0.142ubuntu23) over (0.142ubuntu20) ... 285s Preparing to unpack .../13-initramfs-tools_0.142ubuntu23_all.deb ... 285s Unpacking initramfs-tools (0.142ubuntu23) over (0.142ubuntu20) ... 285s Preparing to unpack .../14-netplan.io_1.0-1_ppc64el.deb ... 285s Unpacking netplan.io (1.0-1) over (0.107.1-3) ... 285s Preparing to unpack .../15-libxmlb2_0.3.15-1build1_ppc64el.deb ... 285s Unpacking libxmlb2:ppc64el (0.3.15-1build1) over (0.3.15-1) ... 285s dpkg: libgpgme11:ppc64el: dependency problems, but removing anyway as you requested: 285s libvolume-key1:ppc64el depends on libgpgme11 (>= 1.4.1). 285s libjcat1:ppc64el depends on libgpgme11 (>= 1.2.0). 285s 285s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70157 files and directories currently installed.) 285s Removing libgpgme11:ppc64el (1.18.0-4ubuntu1) ... 285s Selecting previously unselected package libgpgme11t64:ppc64el. 285s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70151 files and directories currently installed.) 285s Preparing to unpack .../00-libgpgme11t64_1.18.0-4.1ubuntu3_ppc64el.deb ... 285s Unpacking libgpgme11t64:ppc64el (1.18.0-4.1ubuntu3) ... 285s Preparing to unpack .../01-libvolume-key1_0.3.12-7build1_ppc64el.deb ... 285s Unpacking libvolume-key1:ppc64el (0.3.12-7build1) over (0.3.12-5build2) ... 285s Preparing to unpack .../02-libqrtr-glib0_1.2.2-1ubuntu3_ppc64el.deb ... 285s Unpacking libqrtr-glib0:ppc64el (1.2.2-1ubuntu3) over (1.2.2-1ubuntu2) ... 285s Preparing to unpack .../03-libqmi-glib5_1.35.2-0ubuntu1_ppc64el.deb ... 285s Unpacking libqmi-glib5:ppc64el (1.35.2-0ubuntu1) over (1.34.0-2) ... 285s Preparing to unpack .../04-libqmi-proxy_1.35.2-0ubuntu1_ppc64el.deb ... 285s Unpacking libqmi-proxy (1.35.2-0ubuntu1) over (1.34.0-2) ... 285s Preparing to unpack .../05-libpolkit-agent-1-0_124-1ubuntu1_ppc64el.deb ... 285s Unpacking libpolkit-agent-1-0:ppc64el (124-1ubuntu1) over (124-1) ... 285s Preparing to unpack .../06-libpolkit-gobject-1-0_124-1ubuntu1_ppc64el.deb ... 285s Unpacking libpolkit-gobject-1-0:ppc64el (124-1ubuntu1) over (124-1) ... 285s Preparing to unpack .../07-libmm-glib0_1.23.4-0ubuntu1_ppc64el.deb ... 285s Unpacking libmm-glib0:ppc64el (1.23.4-0ubuntu1) over (1.22.0-3) ... 285s Preparing to unpack .../08-libmbim-glib4_1.31.2-0ubuntu2_ppc64el.deb ... 285s Unpacking libmbim-glib4:ppc64el (1.31.2-0ubuntu2) over (1.30.0-1) ... 285s Preparing to unpack .../09-libmbim-proxy_1.31.2-0ubuntu2_ppc64el.deb ... 285s Unpacking libmbim-proxy (1.31.2-0ubuntu2) over (1.30.0-1) ... 285s Preparing to unpack .../10-libjson-glib-1.0-common_1.8.0-2build1_all.deb ... 285s Unpacking libjson-glib-1.0-common (1.8.0-2build1) over (1.8.0-2) ... 285s Preparing to unpack .../11-libjson-glib-1.0-0_1.8.0-2build1_ppc64el.deb ... 285s Unpacking libjson-glib-1.0-0:ppc64el (1.8.0-2build1) over (1.8.0-2) ... 285s Preparing to unpack .../12-libgusb2_0.4.8-1build1_ppc64el.deb ... 285s Unpacking libgusb2:ppc64el (0.4.8-1build1) over (0.4.8-1) ... 285s Preparing to unpack .../13-libgudev-1.0-0_1%3a238-3ubuntu2_ppc64el.deb ... 285s Unpacking libgudev-1.0-0:ppc64el (1:238-3ubuntu2) over (1:238-3) ... 285s Preparing to unpack .../14-tnftp_20230507-2build1_ppc64el.deb ... 285s Unpacking tnftp (20230507-2build1) over (20230507-2) ... 285s Preparing to unpack .../15-tcpdump_4.99.4-3ubuntu2_ppc64el.deb ... 285s Unpacking tcpdump (4.99.4-3ubuntu2) over (4.99.4-3ubuntu1) ... 285s Preparing to unpack .../16-libsystemd0_255.4-1ubuntu5_ppc64el.deb ... 285s Unpacking libsystemd0:ppc64el (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 285s Setting up libsystemd0:ppc64el (255.4-1ubuntu5) ... 285s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70158 files and directories currently installed.) 285s Preparing to unpack .../systemd-dev_255.4-1ubuntu5_all.deb ... 285s Unpacking systemd-dev (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 285s Preparing to unpack .../libnss-systemd_255.4-1ubuntu5_ppc64el.deb ... 285s Unpacking libnss-systemd:ppc64el (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 285s Preparing to unpack .../libudev1_255.4-1ubuntu5_ppc64el.deb ... 285s Unpacking libudev1:ppc64el (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 285s Setting up libudev1:ppc64el (255.4-1ubuntu5) ... 286s dpkg: libssl3:ppc64el: dependency problems, but removing anyway as you requested: 286s wget depends on libssl3 (>= 3.0.0). 286s systemd-resolved depends on libssl3 (>= 3.0.0). 286s systemd depends on libssl3 (>= 3.0.0). 286s sudo depends on libssl3 (>= 3.0.0). 286s rsync depends on libssl3 (>= 3.0.0). 286s python3-cryptography depends on libssl3 (>= 3.0.0). 286s openssl depends on libssl3 (>= 3.0.9). 286s openssh-server depends on libssl3 (>= 3.0.10). 286s openssh-client depends on libssl3 (>= 3.0.10). 286s linux-headers-6.8.0-11-generic depends on libssl3 (>= 3.0.0). 286s libsystemd-shared:ppc64el depends on libssl3 (>= 3.0.0). 286s libssh-4:ppc64el depends on libssl3 (>= 3.0.0). 286s libsasl2-modules:ppc64el depends on libssl3 (>= 3.0.0). 286s libsasl2-2:ppc64el depends on libssl3 (>= 3.0.0). 286s libpython3.12-minimal:ppc64el depends on libssl3 (>= 3.0.0). 286s libpython3.11-minimal:ppc64el depends on libssl3 (>= 3.0.0). 286s libnvme1 depends on libssl3 (>= 3.0.0). 286s libkrb5-3:ppc64el depends on libssl3 (>= 3.0.0). 286s libkmod2:ppc64el depends on libssl3 (>= 3.0.0). 286s libfido2-1:ppc64el depends on libssl3 (>= 3.0.0). 286s libcurl4:ppc64el depends on libssl3 (>= 3.0.0). 286s libcryptsetup12:ppc64el depends on libssl3 (>= 3.0.0). 286s kmod depends on libssl3 (>= 3.0.0). 286s dhcpcd-base depends on libssl3 (>= 3.0.0). 286s coreutils depends on libssl3 (>= 3.0.0). 286s bind9-libs:ppc64el depends on libssl3 (>= 3.0.0). 286s 286s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70158 files and directories currently installed.) 286s Removing libssl3:ppc64el (3.0.10-1ubuntu4) ... 286s Selecting previously unselected package libssl3t64:ppc64el. 286s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70147 files and directories currently installed.) 286s Preparing to unpack .../libssl3t64_3.0.13-0ubuntu2_ppc64el.deb ... 286s Unpacking libssl3t64:ppc64el (3.0.13-0ubuntu2) ... 286s Setting up libssl3t64:ppc64el (3.0.13-0ubuntu2) ... 286s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70160 files and directories currently installed.) 286s Preparing to unpack .../systemd_255.4-1ubuntu5_ppc64el.deb ... 286s Unpacking systemd (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 286s Preparing to unpack .../udev_255.4-1ubuntu5_ppc64el.deb ... 286s Unpacking udev (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 286s Preparing to unpack .../libsystemd-shared_255.4-1ubuntu5_ppc64el.deb ... 286s Unpacking libsystemd-shared:ppc64el (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 286s Setting up libsystemd-shared:ppc64el (255.4-1ubuntu5) ... 286s Setting up systemd-dev (255.4-1ubuntu5) ... 286s Setting up systemd (255.4-1ubuntu5) ... 287s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70160 files and directories currently installed.) 287s Preparing to unpack .../00-systemd-sysv_255.4-1ubuntu5_ppc64el.deb ... 287s Unpacking systemd-sysv (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 287s Preparing to unpack .../01-libpam-systemd_255.4-1ubuntu5_ppc64el.deb ... 287s Unpacking libpam-systemd:ppc64el (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 287s Preparing to unpack .../02-systemd-timesyncd_255.4-1ubuntu5_ppc64el.deb ... 287s Unpacking systemd-timesyncd (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 287s Preparing to unpack .../03-systemd-resolved_255.4-1ubuntu5_ppc64el.deb ... 287s Unpacking systemd-resolved (255.4-1ubuntu5) over (255.2-3ubuntu2) ... 287s Preparing to unpack .../04-sudo_1.9.15p5-3ubuntu3_ppc64el.deb ... 287s Unpacking sudo (1.9.15p5-3ubuntu3) over (1.9.15p5-3ubuntu1) ... 287s Preparing to unpack .../05-rsync_3.2.7-1build1_ppc64el.deb ... 287s Unpacking rsync (3.2.7-1build1) over (3.2.7-1) ... 287s Preparing to unpack .../06-python3-cryptography_41.0.7-4build2_ppc64el.deb ... 287s Unpacking python3-cryptography (41.0.7-4build2) over (41.0.7-3) ... 287s Preparing to unpack .../07-openssl_3.0.13-0ubuntu2_ppc64el.deb ... 287s Unpacking openssl (3.0.13-0ubuntu2) over (3.0.10-1ubuntu4) ... 287s Preparing to unpack .../08-openssh-sftp-server_1%3a9.6p1-3ubuntu11_ppc64el.deb ... 287s Unpacking openssh-sftp-server (1:9.6p1-3ubuntu11) over (1:9.6p1-3ubuntu2) ... 287s Preparing to unpack .../09-openssh-client_1%3a9.6p1-3ubuntu11_ppc64el.deb ... 287s Unpacking openssh-client (1:9.6p1-3ubuntu11) over (1:9.6p1-3ubuntu2) ... 287s Preparing to unpack .../10-openssh-server_1%3a9.6p1-3ubuntu11_ppc64el.deb ... 288s Unpacking openssh-server (1:9.6p1-3ubuntu11) over (1:9.6p1-3ubuntu2) ... 288s Preparing to unpack .../11-libssh-4_0.10.6-2build1_ppc64el.deb ... 288s Unpacking libssh-4:ppc64el (0.10.6-2build1) over (0.10.6-2) ... 288s Preparing to unpack .../12-libsasl2-modules_2.1.28+dfsg1-5ubuntu1_ppc64el.deb ... 288s Unpacking libsasl2-modules:ppc64el (2.1.28+dfsg1-5ubuntu1) over (2.1.28+dfsg1-4) ... 288s Preparing to unpack .../13-python3.12_3.12.2-4build3_ppc64el.deb ... 288s Unpacking python3.12 (3.12.2-4build3) over (3.12.2-1) ... 288s Preparing to unpack .../14-python3.12-minimal_3.12.2-4build3_ppc64el.deb ... 288s Unpacking python3.12-minimal (3.12.2-4build3) over (3.12.2-1) ... 288s Preparing to unpack .../15-libpython3.12-minimal_3.12.2-4build3_ppc64el.deb ... 288s Unpacking libpython3.12-minimal:ppc64el (3.12.2-4build3) over (3.12.2-1) ... 288s Preparing to unpack .../16-grub-ieee1275_2.12-1ubuntu5_ppc64el.deb ... 288s Unpacking grub-ieee1275 (2.12-1ubuntu5) over (2.12-1ubuntu4) ... 288s Preparing to unpack .../17-grub2-common_2.12-1ubuntu5_ppc64el.deb ... 288s Unpacking grub2-common (2.12-1ubuntu5) over (2.12-1ubuntu4) ... 288s Preparing to unpack .../18-grub-common_2.12-1ubuntu5_ppc64el.deb ... 288s Unpacking grub-common (2.12-1ubuntu5) over (2.12-1ubuntu4) ... 288s Preparing to unpack .../19-grub-ieee1275-bin_2.12-1ubuntu5_ppc64el.deb ... 288s Unpacking grub-ieee1275-bin (2.12-1ubuntu5) over (2.12-1ubuntu4) ... 288s dpkg: libparted2:ppc64el: dependency problems, but removing anyway as you requested: 288s parted depends on libparted2 (= 3.6-3). 288s 288s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70160 files and directories currently installed.) 288s Removing libparted2:ppc64el (3.6-3) ... 288s Selecting previously unselected package libparted2t64:ppc64el. 288s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70154 files and directories currently installed.) 288s Preparing to unpack .../0-libparted2t64_3.6-3.1build2_ppc64el.deb ... 288s Unpacking libparted2t64:ppc64el (3.6-3.1build2) ... 288s Preparing to unpack .../1-parted_3.6-3.1build2_ppc64el.deb ... 288s Unpacking parted (3.6-3.1build2) over (3.6-3) ... 288s Preparing to unpack .../2-python3.11_3.11.8-1build4_ppc64el.deb ... 288s Unpacking python3.11 (3.11.8-1build4) over (3.11.8-1) ... 288s Preparing to unpack .../3-python3.11-minimal_3.11.8-1build4_ppc64el.deb ... 288s Unpacking python3.11-minimal (3.11.8-1build4) over (3.11.8-1) ... 288s Preparing to unpack .../4-libpython3.11-minimal_3.11.8-1build4_ppc64el.deb ... 289s Unpacking libpython3.11-minimal:ppc64el (3.11.8-1build4) over (3.11.8-1) ... 289s Preparing to unpack .../5-libpython3.11-stdlib_3.11.8-1build4_ppc64el.deb ... 289s Unpacking libpython3.11-stdlib:ppc64el (3.11.8-1build4) over (3.11.8-1) ... 289s Preparing to unpack .../6-gnupg-utils_2.4.4-2ubuntu15_ppc64el.deb ... 289s Unpacking gnupg-utils (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 289s Preparing to unpack .../7-gpg-agent_2.4.4-2ubuntu15_ppc64el.deb ... 289s Unpacking gpg-agent (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 289s Preparing to unpack .../8-gpg-wks-client_2.4.4-2ubuntu15_ppc64el.deb ... 289s Unpacking gpg-wks-client (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 289s Preparing to unpack .../9-gpg_2.4.4-2ubuntu15_ppc64el.deb ... 289s Unpacking gpg (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 289s dpkg: libnpth0:ppc64el: dependency problems, but removing anyway as you requested: 289s keyboxd depends on libnpth0 (>= 0.90). 289s gpgv depends on libnpth0 (>= 0.90). 289s gpgsm depends on libnpth0 (>= 0.90). 289s dirmngr depends on libnpth0 (>= 0.90). 289s 289s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70159 files and directories currently installed.) 289s Removing libnpth0:ppc64el (1.6-3build2) ... 289s Selecting previously unselected package libnpth0t64:ppc64el. 289s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70154 files and directories currently installed.) 289s Preparing to unpack .../libnpth0t64_1.6-3.1_ppc64el.deb ... 289s Unpacking libnpth0t64:ppc64el (1.6-3.1) ... 289s Setting up libnpth0t64:ppc64el (1.6-3.1) ... 289s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70160 files and directories currently installed.) 289s Preparing to unpack .../gpgv_2.4.4-2ubuntu15_ppc64el.deb ... 289s Unpacking gpgv (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 289s Setting up gpgv (2.4.4-2ubuntu15) ... 289s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70160 files and directories currently installed.) 289s Preparing to unpack .../dirmngr_2.4.4-2ubuntu15_ppc64el.deb ... 289s Unpacking dirmngr (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 289s Preparing to unpack .../gnupg_2.4.4-2ubuntu15_all.deb ... 289s Unpacking gnupg (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 289s Preparing to unpack .../keyboxd_2.4.4-2ubuntu15_ppc64el.deb ... 289s Unpacking keyboxd (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 289s Preparing to unpack .../gpgconf_2.4.4-2ubuntu15_ppc64el.deb ... 289s Unpacking gpgconf (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 289s Preparing to unpack .../gpgsm_2.4.4-2ubuntu15_ppc64el.deb ... 289s Unpacking gpgsm (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 289s dpkg: libreadline8:ppc64el: dependency problems, but removing anyway as you requested: 289s libpython3.12-stdlib:ppc64el depends on libreadline8 (>= 7.0~beta). 289s gawk depends on libreadline8 (>= 6.0). 289s fdisk depends on libreadline8 (>= 6.0). 289s bc depends on libreadline8 (>= 6.0). 289s 289s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70160 files and directories currently installed.) 289s Removing libreadline8:ppc64el (8.2-3) ... 289s Selecting previously unselected package libreadline8t64:ppc64el. 289s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70148 files and directories currently installed.) 289s Preparing to unpack .../libreadline8t64_8.2-4_ppc64el.deb ... 289s Adding 'diversion of /lib/powerpc64le-linux-gnu/libhistory.so.8 to /lib/powerpc64le-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' 289s Adding 'diversion of /lib/powerpc64le-linux-gnu/libhistory.so.8.2 to /lib/powerpc64le-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' 289s Adding 'diversion of /lib/powerpc64le-linux-gnu/libreadline.so.8 to /lib/powerpc64le-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' 289s Adding 'diversion of /lib/powerpc64le-linux-gnu/libreadline.so.8.2 to /lib/powerpc64le-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' 289s Unpacking libreadline8t64:ppc64el (8.2-4) ... 289s Setting up libreadline8t64:ppc64el (8.2-4) ... 289s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70168 files and directories currently installed.) 289s Preparing to unpack .../gawk_1%3a5.2.1-2build2_ppc64el.deb ... 289s Unpacking gawk (1:5.2.1-2build2) over (1:5.2.1-2) ... 290s Preparing to unpack .../fdisk_2.39.3-9ubuntu2_ppc64el.deb ... 290s Unpacking fdisk (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 290s Preparing to unpack .../bc_1.07.1-3ubuntu2_ppc64el.deb ... 290s Unpacking bc (1.07.1-3ubuntu2) over (1.07.1-3build1) ... 290s Preparing to unpack .../libpython3.12-stdlib_3.12.2-4build3_ppc64el.deb ... 290s Unpacking libpython3.12-stdlib:ppc64el (3.12.2-4build3) over (3.12.2-1) ... 290s Preparing to unpack .../perl-base_5.38.2-3.2_ppc64el.deb ... 290s Unpacking perl-base (5.38.2-3.2) over (5.38.2-3) ... 290s Setting up perl-base (5.38.2-3.2) ... 290s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70166 files and directories currently installed.) 290s Preparing to unpack .../perl-modules-5.38_5.38.2-3.2_all.deb ... 290s Unpacking perl-modules-5.38 (5.38.2-3.2) over (5.38.2-3) ... 290s Preparing to unpack .../python3-gdbm_3.12.2-3ubuntu1.1_ppc64el.deb ... 290s Unpacking python3-gdbm:ppc64el (3.12.2-3ubuntu1.1) over (3.11.5-1) ... 290s Preparing to unpack .../man-db_2.12.0-3build4_ppc64el.deb ... 290s Unpacking man-db (2.12.0-3build4) over (2.12.0-3) ... 291s dpkg: libgdbm-compat4:ppc64el: dependency problems, but removing anyway as you requested: 291s libperl5.38:ppc64el depends on libgdbm-compat4 (>= 1.18-3). 291s 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70166 files and directories currently installed.) 291s Removing libgdbm-compat4:ppc64el (1.23-5) ... 291s dpkg: libgdbm6:ppc64el: dependency problems, but removing anyway as you requested: 291s libperl5.38:ppc64el depends on libgdbm6 (>= 1.21). 291s 291s Removing libgdbm6:ppc64el (1.23-5) ... 291s Selecting previously unselected package libgdbm6t64:ppc64el. 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70156 files and directories currently installed.) 291s Preparing to unpack .../libgdbm6t64_1.23-5.1_ppc64el.deb ... 291s Unpacking libgdbm6t64:ppc64el (1.23-5.1) ... 291s Selecting previously unselected package libgdbm-compat4t64:ppc64el. 291s Preparing to unpack .../libgdbm-compat4t64_1.23-5.1_ppc64el.deb ... 291s Unpacking libgdbm-compat4t64:ppc64el (1.23-5.1) ... 291s dpkg: libperl5.38:ppc64el: dependency problems, but removing anyway as you requested: 291s perl depends on libperl5.38 (= 5.38.2-3). 291s 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70168 files and directories currently installed.) 291s Removing libperl5.38:ppc64el (5.38.2-3) ... 291s Selecting previously unselected package libperl5.38t64:ppc64el. 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 69645 files and directories currently installed.) 291s Preparing to unpack .../libperl5.38t64_5.38.2-3.2_ppc64el.deb ... 291s Unpacking libperl5.38t64:ppc64el (5.38.2-3.2) ... 291s Preparing to unpack .../perl_5.38.2-3.2_ppc64el.deb ... 291s Unpacking perl (5.38.2-3.2) over (5.38.2-3) ... 291s dpkg: libdb5.3:ppc64el: dependency problems, but removing anyway as you requested: 291s libsasl2-modules-db:ppc64el depends on libdb5.3. 291s libpam-modules:ppc64el depends on libdb5.3. 291s iproute2 depends on libdb5.3. 291s apt-utils depends on libdb5.3. 291s 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70168 files and directories currently installed.) 291s Removing libdb5.3:ppc64el (5.3.28+dfsg2-4) ... 291s Selecting previously unselected package libdb5.3t64:ppc64el. 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70162 files and directories currently installed.) 291s Preparing to unpack .../libdb5.3t64_5.3.28+dfsg2-6_ppc64el.deb ... 291s Unpacking libdb5.3t64:ppc64el (5.3.28+dfsg2-6) ... 291s Preparing to unpack .../libsasl2-modules-db_2.1.28+dfsg1-5ubuntu1_ppc64el.deb ... 291s Unpacking libsasl2-modules-db:ppc64el (2.1.28+dfsg1-5ubuntu1) over (2.1.28+dfsg1-4) ... 291s Preparing to unpack .../libsasl2-2_2.1.28+dfsg1-5ubuntu1_ppc64el.deb ... 291s Unpacking libsasl2-2:ppc64el (2.1.28+dfsg1-5ubuntu1) over (2.1.28+dfsg1-4) ... 291s dpkg: libnvme1: dependency problems, but removing anyway as you requested: 291s libblockdev-nvme3:ppc64el depends on libnvme1 (>= 1.7.1). 291s 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70168 files and directories currently installed.) 291s Removing libnvme1 (1.8-2) ... 291s Selecting previously unselected package libnvme1t64. 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70161 files and directories currently installed.) 291s Preparing to unpack .../libnvme1t64_1.8-3_ppc64el.deb ... 291s Unpacking libnvme1t64 (1.8-3) ... 291s Preparing to unpack .../wget_1.21.4-1ubuntu2_ppc64el.deb ... 291s Unpacking wget (1.21.4-1ubuntu2) over (1.21.4-1ubuntu1) ... 291s dpkg: libcurl4:ppc64el: dependency problems, but removing anyway as you requested: 291s curl depends on libcurl4 (= 8.5.0-2ubuntu2). 291s 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70169 files and directories currently installed.) 291s Removing libcurl4:ppc64el (8.5.0-2ubuntu2) ... 291s Selecting previously unselected package libcurl4t64:ppc64el. 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70164 files and directories currently installed.) 291s Preparing to unpack .../libcurl4t64_8.5.0-2ubuntu8_ppc64el.deb ... 291s Unpacking libcurl4t64:ppc64el (8.5.0-2ubuntu8) ... 291s Preparing to unpack .../curl_8.5.0-2ubuntu8_ppc64el.deb ... 291s Unpacking curl (8.5.0-2ubuntu8) over (8.5.0-2ubuntu2) ... 291s dpkg: libpsl5:ppc64el: dependency problems, but removing anyway as you requested: 291s libcurl3-gnutls:ppc64el depends on libpsl5 (>= 0.16.0). 291s 291s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70170 files and directories currently installed.) 291s Removing libpsl5:ppc64el (0.21.2-1build1) ... 291s Selecting previously unselected package libpsl5t64:ppc64el. 292s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70165 files and directories currently installed.) 292s Preparing to unpack .../libpsl5t64_0.21.2-1.1_ppc64el.deb ... 292s Unpacking libpsl5t64:ppc64el (0.21.2-1.1) ... 292s dpkg: libarchive13:ppc64el: dependency problems, but removing anyway as you requested: 292s fwupd depends on libarchive13 (>= 3.2.1). 292s 292s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70171 files and directories currently installed.) 292s Removing libarchive13:ppc64el (3.7.2-1ubuntu2) ... 292s Selecting previously unselected package libarchive13t64:ppc64el. 292s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70165 files and directories currently installed.) 292s Preparing to unpack .../libarchive13t64_3.7.2-1.1ubuntu2_ppc64el.deb ... 292s Unpacking libarchive13t64:ppc64el (3.7.2-1.1ubuntu2) ... 292s Preparing to unpack .../fwupd_1.9.15-2_ppc64el.deb ... 292s Unpacking fwupd (1.9.15-2) over (1.9.14-1) ... 292s dpkg: libcurl3-gnutls:ppc64el: dependency problems, but removing anyway as you requested: 292s libfwupd2:ppc64el depends on libcurl3-gnutls (>= 7.63.0). 292s 292s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70172 files and directories currently installed.) 292s Removing libcurl3-gnutls:ppc64el (8.5.0-2ubuntu2) ... 292s Selecting previously unselected package libcurl3t64-gnutls:ppc64el. 292s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70165 files and directories currently installed.) 292s Preparing to unpack .../00-libcurl3t64-gnutls_8.5.0-2ubuntu8_ppc64el.deb ... 292s Unpacking libcurl3t64-gnutls:ppc64el (8.5.0-2ubuntu8) ... 292s Preparing to unpack .../01-libfwupd2_1.9.15-2_ppc64el.deb ... 292s Unpacking libfwupd2:ppc64el (1.9.15-2) over (1.9.14-1) ... 292s Preparing to unpack .../02-libblockdev3_3.1.0-1build1_ppc64el.deb ... 292s Unpacking libblockdev3:ppc64el (3.1.0-1build1) over (3.1.0-1) ... 292s Preparing to unpack .../03-libblockdev-utils3_3.1.0-1build1_ppc64el.deb ... 292s Unpacking libblockdev-utils3:ppc64el (3.1.0-1build1) over (3.1.0-1) ... 292s Preparing to unpack .../04-libblockdev-swap3_3.1.0-1build1_ppc64el.deb ... 292s Unpacking libblockdev-swap3:ppc64el (3.1.0-1build1) over (3.1.0-1) ... 292s Preparing to unpack .../05-libblockdev-part3_3.1.0-1build1_ppc64el.deb ... 292s Unpacking libblockdev-part3:ppc64el (3.1.0-1build1) over (3.1.0-1) ... 292s Preparing to unpack .../06-libblockdev-nvme3_3.1.0-1build1_ppc64el.deb ... 292s Unpacking libblockdev-nvme3:ppc64el (3.1.0-1build1) over (3.1.0-1) ... 292s Preparing to unpack .../07-libblockdev-mdraid3_3.1.0-1build1_ppc64el.deb ... 292s Unpacking libblockdev-mdraid3:ppc64el (3.1.0-1build1) over (3.1.0-1) ... 292s Preparing to unpack .../08-libblockdev-loop3_3.1.0-1build1_ppc64el.deb ... 292s Unpacking libblockdev-loop3:ppc64el (3.1.0-1build1) over (3.1.0-1) ... 292s Preparing to unpack .../09-e2fsprogs-l10n_1.47.0-2.4~exp1ubuntu2_all.deb ... 292s Unpacking e2fsprogs-l10n (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 292s Preparing to unpack .../10-logsave_1.47.0-2.4~exp1ubuntu2_ppc64el.deb ... 292s Unpacking logsave (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 292s dpkg: libext2fs2:ppc64el: dependency problems, but removing anyway as you requested: 292s libblockdev-fs3:ppc64el depends on libext2fs2 (>= 1.42.11). 292s e2fsprogs depends on libext2fs2 (= 1.47.0-2ubuntu1). 292s btrfs-progs depends on libext2fs2 (>= 1.42). 292s 292s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70172 files and directories currently installed.) 292s Removing libext2fs2:ppc64el (1.47.0-2ubuntu1) ... 292s Selecting previously unselected package libext2fs2t64:ppc64el. 292s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70165 files and directories currently installed.) 292s Preparing to unpack .../libext2fs2t64_1.47.0-2.4~exp1ubuntu2_ppc64el.deb ... 292s Adding 'diversion of /lib/powerpc64le-linux-gnu/libe2p.so.2 to /lib/powerpc64le-linux-gnu/libe2p.so.2.usr-is-merged by libext2fs2t64' 292s Adding 'diversion of /lib/powerpc64le-linux-gnu/libe2p.so.2.3 to /lib/powerpc64le-linux-gnu/libe2p.so.2.3.usr-is-merged by libext2fs2t64' 292s Adding 'diversion of /lib/powerpc64le-linux-gnu/libext2fs.so.2 to /lib/powerpc64le-linux-gnu/libext2fs.so.2.usr-is-merged by libext2fs2t64' 292s Adding 'diversion of /lib/powerpc64le-linux-gnu/libext2fs.so.2.4 to /lib/powerpc64le-linux-gnu/libext2fs.so.2.4.usr-is-merged by libext2fs2t64' 292s Unpacking libext2fs2t64:ppc64el (1.47.0-2.4~exp1ubuntu2) ... 292s Setting up libext2fs2t64:ppc64el (1.47.0-2.4~exp1ubuntu2) ... 292s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70181 files and directories currently installed.) 292s Preparing to unpack .../e2fsprogs_1.47.0-2.4~exp1ubuntu2_ppc64el.deb ... 292s Unpacking e2fsprogs (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 292s dpkg: libreiserfscore0: dependency problems, but removing anyway as you requested: 292s btrfs-progs depends on libreiserfscore0 (>= 1:3.6.27). 292s 292s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70181 files and directories currently installed.) 292s Removing libreiserfscore0 (1:3.6.27-7) ... 293s Selecting previously unselected package libreiserfscore0t64. 293s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70176 files and directories currently installed.) 293s Preparing to unpack .../libreiserfscore0t64_1%3a3.6.27-7.1_ppc64el.deb ... 293s Unpacking libreiserfscore0t64 (1:3.6.27-7.1) ... 293s Preparing to unpack .../btrfs-progs_6.6.3-1.1build1_ppc64el.deb ... 293s Unpacking btrfs-progs (6.6.3-1.1build1) over (6.6.3-1.1) ... 293s Preparing to unpack .../libblockdev-fs3_3.1.0-1build1_ppc64el.deb ... 293s Unpacking libblockdev-fs3:ppc64el (3.1.0-1build1) over (3.1.0-1) ... 293s Preparing to unpack .../libblockdev-crypto3_3.1.0-1build1_ppc64el.deb ... 293s Unpacking libblockdev-crypto3:ppc64el (3.1.0-1build1) over (3.1.0-1) ... 293s Preparing to unpack .../bolt_0.9.6-2build1_ppc64el.deb ... 293s Unpacking bolt (0.9.6-2build1) over (0.9.6-2) ... 293s dpkg: libglib2.0-0:ppc64el: dependency problems, but removing anyway as you requested: 293s libnetplan0:ppc64el depends on libglib2.0-0 (>= 2.75.3). 293s libjcat1:ppc64el depends on libglib2.0-0 (>= 2.75.3). 293s 293s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70182 files and directories currently installed.) 293s Removing libglib2.0-0:ppc64el (2.79.2-1~ubuntu1) ... 293s Selecting previously unselected package libglib2.0-0t64:ppc64el. 293s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70157 files and directories currently installed.) 293s Preparing to unpack .../0-libglib2.0-0t64_2.79.3-3ubuntu5_ppc64el.deb ... 293s libglib2.0-0t64.preinst: Removing /var/lib/dpkg/info/libglib2.0-0:ppc64el.postrm to avoid loss of /usr/share/glib-2.0/schemas/gschemas.compiled... 293s removed '/var/lib/dpkg/info/libglib2.0-0:ppc64el.postrm' 293s Unpacking libglib2.0-0t64:ppc64el (2.79.3-3ubuntu5) ... 293s Preparing to unpack .../1-libjcat1_0.2.0-2build2_ppc64el.deb ... 293s Unpacking libjcat1:ppc64el (0.2.0-2build2) over (0.2.0-2) ... 293s Preparing to unpack .../2-libldap2_2.6.7+dfsg-1~exp1ubuntu6_ppc64el.deb ... 293s Unpacking libldap2:ppc64el (2.6.7+dfsg-1~exp1ubuntu6) over (2.6.7+dfsg-1~exp1ubuntu1) ... 293s Preparing to unpack .../3-ubuntu-pro-client-l10n_31.2.2_ppc64el.deb ... 293s Unpacking ubuntu-pro-client-l10n (31.2.2) over (31.1) ... 293s Preparing to unpack .../4-ubuntu-pro-client_31.2.2_ppc64el.deb ... 293s Unpacking ubuntu-pro-client (31.2.2) over (31.1) ... 293s Preparing to unpack .../5-python3-apt_2.7.7_ppc64el.deb ... 293s Unpacking python3-apt (2.7.7) over (2.7.6) ... 293s Preparing to unpack .../6-apt-utils_2.7.14_ppc64el.deb ... 293s Unpacking apt-utils (2.7.14) over (2.7.12) ... 293s dpkg: libapt-pkg6.0:ppc64el: dependency problems, but removing anyway as you requested: 293s apt depends on libapt-pkg6.0 (>= 2.7.12). 293s 293s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70180 files and directories currently installed.) 293s Removing libapt-pkg6.0:ppc64el (2.7.12) ... 293s dpkg: libnettle8:ppc64el: dependency problems, but removing anyway as you requested: 293s librtmp1:ppc64el depends on libnettle8. 293s libhogweed6:ppc64el depends on libnettle8. 293s libgnutls30:ppc64el depends on libnettle8 (>= 3.9~). 293s 293s Removing libnettle8:ppc64el (3.9.1-2) ... 293s Selecting previously unselected package libapt-pkg6.0t64:ppc64el. 293s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70124 files and directories currently installed.) 293s Preparing to unpack .../libapt-pkg6.0t64_2.7.14_ppc64el.deb ... 293s Unpacking libapt-pkg6.0t64:ppc64el (2.7.14) ... 293s Setting up libapt-pkg6.0t64:ppc64el (2.7.14) ... 294s Selecting previously unselected package libnettle8t64:ppc64el. 294s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70174 files and directories currently installed.) 294s Preparing to unpack .../libnettle8t64_3.9.1-2.2_ppc64el.deb ... 294s Unpacking libnettle8t64:ppc64el (3.9.1-2.2) ... 294s Setting up libnettle8t64:ppc64el (3.9.1-2.2) ... 294s dpkg: libhogweed6:ppc64el: dependency problems, but removing anyway as you requested: 294s librtmp1:ppc64el depends on libhogweed6. 294s libgnutls30:ppc64el depends on libhogweed6 (>= 3.6). 294s 294s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70182 files and directories currently installed.) 294s Removing libhogweed6:ppc64el (3.9.1-2) ... 294s Selecting previously unselected package libhogweed6t64:ppc64el. 294s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70177 files and directories currently installed.) 294s Preparing to unpack .../libhogweed6t64_3.9.1-2.2_ppc64el.deb ... 294s Unpacking libhogweed6t64:ppc64el (3.9.1-2.2) ... 294s Setting up libhogweed6t64:ppc64el (3.9.1-2.2) ... 294s dpkg: libgnutls30:ppc64el: dependency problems, but removing anyway as you requested: 294s librtmp1:ppc64el depends on libgnutls30 (>= 3.7.2). 294s apt depends on libgnutls30 (>= 3.8.1). 294s 294s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70183 files and directories currently installed.) 294s Removing libgnutls30:ppc64el (3.8.3-1ubuntu1) ... 294s Selecting previously unselected package libgnutls30t64:ppc64el. 294s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70174 files and directories currently installed.) 294s Preparing to unpack .../libgnutls30t64_3.8.3-1.1ubuntu2_ppc64el.deb ... 294s Unpacking libgnutls30t64:ppc64el (3.8.3-1.1ubuntu2) ... 294s Setting up libgnutls30t64:ppc64el (3.8.3-1.1ubuntu2) ... 294s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 294s Preparing to unpack .../apt_2.7.14_ppc64el.deb ... 294s Unpacking apt (2.7.14) over (2.7.12) ... 294s Setting up apt (2.7.14) ... 295s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 295s Preparing to unpack .../librtmp1_2.4+20151223.gitfa8646d.1-2build6_ppc64el.deb ... 295s Unpacking librtmp1:ppc64el (2.4+20151223.gitfa8646d.1-2build6) over (2.4+20151223.gitfa8646d.1-2build4) ... 295s Preparing to unpack .../liblzma5_5.6.0-0.2_ppc64el.deb ... 295s Unpacking liblzma5:ppc64el (5.6.0-0.2) over (5.4.5-0.3) ... 295s Setting up liblzma5:ppc64el (5.6.0-0.2) ... 295s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 295s Preparing to unpack .../libblkid1_2.39.3-9ubuntu2_ppc64el.deb ... 295s Unpacking libblkid1:ppc64el (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 295s Setting up libblkid1:ppc64el (2.39.3-9ubuntu2) ... 295s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 295s Preparing to unpack .../kmod_31+20240202-2ubuntu4_ppc64el.deb ... 295s Unpacking kmod (31+20240202-2ubuntu4) over (30+20230601-2ubuntu1) ... 295s Preparing to unpack .../libkmod2_31+20240202-2ubuntu4_ppc64el.deb ... 295s Unpacking libkmod2:ppc64el (31+20240202-2ubuntu4) over (30+20230601-2ubuntu1) ... 295s Preparing to unpack .../libselinux1_3.5-2ubuntu1_ppc64el.deb ... 295s Unpacking libselinux1:ppc64el (3.5-2ubuntu1) over (3.5-2build1) ... 295s Setting up libselinux1:ppc64el (3.5-2ubuntu1) ... 295s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 295s Preparing to unpack .../libaudit-common_1%3a3.1.2-2.1_all.deb ... 295s Unpacking libaudit-common (1:3.1.2-2.1) over (1:3.1.2-2) ... 295s Setting up libaudit-common (1:3.1.2-2.1) ... 295s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 295s Preparing to unpack .../libcap-ng0_0.8.4-2build1_ppc64el.deb ... 295s Unpacking libcap-ng0:ppc64el (0.8.4-2build1) over (0.8.4-2) ... 295s Setting up libcap-ng0:ppc64el (0.8.4-2build1) ... 295s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 295s Preparing to unpack .../libaudit1_1%3a3.1.2-2.1_ppc64el.deb ... 295s Unpacking libaudit1:ppc64el (1:3.1.2-2.1) over (1:3.1.2-2) ... 295s Setting up libaudit1:ppc64el (1:3.1.2-2.1) ... 295s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 295s Preparing to unpack .../libpam0g_1.5.3-5ubuntu3_ppc64el.deb ... 295s Unpacking libpam0g:ppc64el (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 295s Setting up libpam0g:ppc64el (1.5.3-5ubuntu3) ... 295s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 295s Preparing to unpack .../libpam-modules-bin_1.5.3-5ubuntu3_ppc64el.deb ... 295s Unpacking libpam-modules-bin (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 295s Setting up libpam-modules-bin (1.5.3-5ubuntu3) ... 296s pam_namespace.service is a disabled or a static unit not running, not starting it. 296s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 296s Preparing to unpack .../libpam-modules_1.5.3-5ubuntu3_ppc64el.deb ... 296s Unpacking libpam-modules:ppc64el (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 296s Setting up libpam-modules:ppc64el (1.5.3-5ubuntu3) ... 296s Installing new version of config file /etc/security/namespace.init ... 296s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70200 files and directories currently installed.) 296s Preparing to unpack .../libpam-runtime_1.5.3-5ubuntu3_all.deb ... 296s Unpacking libpam-runtime (1.5.3-5ubuntu3) over (1.5.2-9.1ubuntu3) ... 296s Setting up libpam-runtime (1.5.3-5ubuntu3) ... 296s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70200 files and directories currently installed.) 296s Preparing to unpack .../00-dbus-session-bus-common_1.14.10-4ubuntu2_all.deb ... 296s Unpacking dbus-session-bus-common (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 296s Preparing to unpack .../01-dbus-user-session_1.14.10-4ubuntu2_ppc64el.deb ... 296s Unpacking dbus-user-session (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 296s Preparing to unpack .../02-libapparmor1_4.0.0-beta3-0ubuntu2_ppc64el.deb ... 296s Unpacking libapparmor1:ppc64el (4.0.0-beta3-0ubuntu2) over (4.0.0~alpha4-0ubuntu1) ... 297s Preparing to unpack .../03-libexpat1_2.6.1-2_ppc64el.deb ... 297s Unpacking libexpat1:ppc64el (2.6.1-2) over (2.6.0-1) ... 297s Preparing to unpack .../04-dbus-system-bus-common_1.14.10-4ubuntu2_all.deb ... 297s Unpacking dbus-system-bus-common (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 297s Preparing to unpack .../05-dbus-bin_1.14.10-4ubuntu2_ppc64el.deb ... 297s Unpacking dbus-bin (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 297s Preparing to unpack .../06-dbus_1.14.10-4ubuntu2_ppc64el.deb ... 297s Unpacking dbus (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 297s Preparing to unpack .../07-dbus-daemon_1.14.10-4ubuntu2_ppc64el.deb ... 297s Unpacking dbus-daemon (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 297s Preparing to unpack .../08-libdbus-1-3_1.14.10-4ubuntu2_ppc64el.deb ... 297s Unpacking libdbus-1-3:ppc64el (1.14.10-4ubuntu2) over (1.14.10-4ubuntu1) ... 297s Preparing to unpack .../09-libdevmapper1.02.1_2%3a1.02.185-3ubuntu2_ppc64el.deb ... 297s Unpacking libdevmapper1.02.1:ppc64el (2:1.02.185-3ubuntu2) over (2:1.02.185-3ubuntu1) ... 297s Preparing to unpack .../10-libuuid1_2.39.3-9ubuntu2_ppc64el.deb ... 297s Unpacking libuuid1:ppc64el (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 297s Setting up libuuid1:ppc64el (2.39.3-9ubuntu2) ... 297s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70200 files and directories currently installed.) 297s Preparing to unpack .../libcryptsetup12_2%3a2.7.0-1ubuntu2_ppc64el.deb ... 297s Unpacking libcryptsetup12:ppc64el (2:2.7.0-1ubuntu2) over (2:2.7.0-1ubuntu1) ... 297s Preparing to unpack .../libfdisk1_2.39.3-9ubuntu2_ppc64el.deb ... 297s Unpacking libfdisk1:ppc64el (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 297s Preparing to unpack .../libseccomp2_2.5.5-1ubuntu2_ppc64el.deb ... 297s Unpacking libseccomp2:ppc64el (2.5.5-1ubuntu2) over (2.5.5-1ubuntu1) ... 297s Setting up libseccomp2:ppc64el (2.5.5-1ubuntu2) ... 297s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70200 files and directories currently installed.) 297s Preparing to unpack .../mount_2.39.3-9ubuntu2_ppc64el.deb ... 297s Unpacking mount (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 297s Preparing to unpack .../libmount1_2.39.3-9ubuntu2_ppc64el.deb ... 297s Unpacking libmount1:ppc64el (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 297s Setting up libmount1:ppc64el (2.39.3-9ubuntu2) ... 297s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70200 files and directories currently installed.) 297s Preparing to unpack .../zlib1g_1%3a1.3.dfsg-3.1ubuntu1_ppc64el.deb ... 297s Unpacking zlib1g:ppc64el (1:1.3.dfsg-3.1ubuntu1) over (1:1.3.dfsg-3ubuntu1) ... 297s Setting up zlib1g:ppc64el (1:1.3.dfsg-3.1ubuntu1) ... 297s Setting up libpython3.12-minimal:ppc64el (3.12.2-4build3) ... 297s Setting up libexpat1:ppc64el (2.6.1-2) ... 297s Setting up python3.12-minimal (3.12.2-4build3) ... 298s (Reading database ... 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(Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70201 files and directories currently installed.) 299s Preparing to unpack .../python-apt-common_2.7.7_all.deb ... 299s Unpacking python-apt-common (2.7.7) over (2.7.6) ... 299s Preparing to unpack .../libsmartcols1_2.39.3-9ubuntu2_ppc64el.deb ... 299s Unpacking libsmartcols1:ppc64el (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 299s Setting up libsmartcols1:ppc64el (2.39.3-9ubuntu2) ... 299s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70201 files and directories currently installed.) 299s Preparing to unpack .../00-readline-common_8.2-4_all.deb ... 299s Unpacking readline-common (8.2-4) over (8.2-3) ... 299s Preparing to unpack .../01-bsdextrautils_2.39.3-9ubuntu2_ppc64el.deb ... 299s Unpacking bsdextrautils (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 299s Preparing to unpack .../02-groff-base_1.23.0-3build1_ppc64el.deb ... 299s Unpacking groff-base (1.23.0-3build1) over (1.23.0-3) ... 299s Preparing to unpack .../03-libpython3-stdlib_3.12.2-0ubuntu1_ppc64el.deb ... 299s Unpacking libpython3-stdlib:ppc64el (3.12.2-0ubuntu1) over (3.12.1-0ubuntu2) ... 299s Preparing to unpack .../04-libfido2-1_1.14.0-1build1_ppc64el.deb ... 299s Unpacking libfido2-1:ppc64el (1.14.0-1build1) over (1.14.0-1) ... 299s Preparing to unpack .../05-libgssapi-krb5-2_1.20.1-6ubuntu1_ppc64el.deb ... 299s Unpacking libgssapi-krb5-2:ppc64el (1.20.1-6ubuntu1) over (1.20.1-5build1) ... 299s Preparing to unpack .../06-libkrb5-3_1.20.1-6ubuntu1_ppc64el.deb ... 299s Unpacking libkrb5-3:ppc64el (1.20.1-6ubuntu1) over (1.20.1-5build1) ... 299s Preparing to unpack .../07-libkrb5support0_1.20.1-6ubuntu1_ppc64el.deb ... 299s Unpacking libkrb5support0:ppc64el (1.20.1-6ubuntu1) over (1.20.1-5build1) ... 299s Preparing to unpack .../08-libk5crypto3_1.20.1-6ubuntu1_ppc64el.deb ... 299s Unpacking libk5crypto3:ppc64el (1.20.1-6ubuntu1) over (1.20.1-5build1) ... 299s Preparing to unpack .../09-libcom-err2_1.47.0-2.4~exp1ubuntu2_ppc64el.deb ... 299s Unpacking libcom-err2:ppc64el (1.47.0-2.4~exp1ubuntu2) over (1.47.0-2ubuntu1) ... 299s Preparing to unpack .../10-libproc2-0_2%3a4.0.4-4ubuntu2_ppc64el.deb ... 299s Unpacking libproc2-0:ppc64el (2:4.0.4-4ubuntu2) over (2:4.0.4-4ubuntu1) ... 299s Preparing to unpack .../11-procps_2%3a4.0.4-4ubuntu2_ppc64el.deb ... 299s Unpacking procps (2:4.0.4-4ubuntu2) over (2:4.0.4-4ubuntu1) ... 299s Preparing to unpack .../12-libnghttp2-14_1.59.0-1build1_ppc64el.deb ... 299s Unpacking libnghttp2-14:ppc64el (1.59.0-1build1) over (1.59.0-1) ... 299s Preparing to unpack .../13-dpkg_1.22.6ubuntu5_ppc64el.deb ... 299s Unpacking dpkg (1.22.6ubuntu5) over (1.22.4ubuntu5) ... 299s Setting up dpkg (1.22.6ubuntu5) ... 300s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 300s Preparing to unpack .../util-linux_2.39.3-9ubuntu2_ppc64el.deb ... 300s Unpacking util-linux (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 300s Setting up util-linux (2.39.3-9ubuntu2) ... 301s fstrim.service is a disabled or a static unit not running, not starting it. 301s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 301s Preparing to unpack .../libxml2_2.9.14+dfsg-1.3ubuntu2_ppc64el.deb ... 301s Unpacking libxml2:ppc64el (2.9.14+dfsg-1.3ubuntu2) over (2.9.14+dfsg-1.3ubuntu1) ... 301s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 301s Removing libatm1:ppc64el (1:2.5.1-5) ... 301s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70197 files and directories currently installed.) 301s Preparing to unpack .../libbpf1_1%3a1.3.0-2build1_ppc64el.deb ... 301s Unpacking libbpf1:ppc64el (1:1.3.0-2build1) over (1:1.3.0-2) ... 301s Preparing to unpack .../iproute2_6.1.0-1ubuntu5_ppc64el.deb ... 301s Unpacking iproute2 (6.1.0-1ubuntu5) over (6.1.0-1ubuntu2) ... 301s dpkg: libelf1:ppc64el: dependency problems, but removing anyway as you requested: 301s linux-headers-6.8.0-11-generic depends on libelf1 (>= 0.144). 301s 301s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70197 files and directories currently installed.) 301s Removing libelf1:ppc64el (0.190-1) ... 301s Selecting previously unselected package libelf1t64:ppc64el. 301s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70192 files and directories currently installed.) 301s Preparing to unpack .../libelf1t64_0.190-1.1build2_ppc64el.deb ... 301s Unpacking libelf1t64:ppc64el (0.190-1.1build2) ... 301s Preparing to unpack .../dhcpcd-base_1%3a10.0.6-1ubuntu2_ppc64el.deb ... 301s Unpacking dhcpcd-base (1:10.0.6-1ubuntu2) over (1:10.0.6-1ubuntu1) ... 301s Preparing to unpack .../file_1%3a5.45-3_ppc64el.deb ... 301s Unpacking file (1:5.45-3) over (1:5.45-2) ... 301s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70197 files and directories currently installed.) 301s Removing libmagic1:ppc64el (1:5.45-2) ... 301s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70187 files and directories currently installed.) 301s Preparing to unpack .../libmagic-mgc_1%3a5.45-3_ppc64el.deb ... 301s Unpacking libmagic-mgc (1:5.45-3) over (1:5.45-2) ... 301s Selecting previously unselected package libmagic1t64:ppc64el. 301s Preparing to unpack .../libmagic1t64_1%3a5.45-3_ppc64el.deb ... 301s Unpacking libmagic1t64:ppc64el (1:5.45-3) ... 301s Preparing to unpack .../libtirpc-common_1.3.4+ds-1.1_all.deb ... 301s Unpacking libtirpc-common (1.3.4+ds-1.1) over (1.3.4+ds-1build1) ... 301s Preparing to unpack .../lsof_4.95.0-1build2_ppc64el.deb ... 301s Unpacking lsof (4.95.0-1build2) over (4.95.0-1build1) ... 302s Preparing to unpack .../libnsl2_1.3.0-3build2_ppc64el.deb ... 302s Unpacking libnsl2:ppc64el (1.3.0-3build2) over (1.3.0-3) ... 302s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70198 files and directories currently installed.) 302s Removing libtirpc3:ppc64el (1.3.4+ds-1build1) ... 302s Selecting previously unselected package libtirpc3t64:ppc64el. 302s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70192 files and directories currently installed.) 302s Preparing to unpack .../libtirpc3t64_1.3.4+ds-1.1_ppc64el.deb ... 302s Adding 'diversion of /lib/powerpc64le-linux-gnu/libtirpc.so.3 to /lib/powerpc64le-linux-gnu/libtirpc.so.3.usr-is-merged by libtirpc3t64' 302s Adding 'diversion of /lib/powerpc64le-linux-gnu/libtirpc.so.3.0.0 to /lib/powerpc64le-linux-gnu/libtirpc.so.3.0.0.usr-is-merged by libtirpc3t64' 302s Unpacking libtirpc3t64:ppc64el (1.3.4+ds-1.1) ... 302s Preparing to unpack .../multipath-tools_0.9.4-5ubuntu6_ppc64el.deb ... 302s Unpacking multipath-tools (0.9.4-5ubuntu6) over (0.9.4-5ubuntu3) ... 302s dpkg: liburcu8:ppc64el: dependency problems, but removing anyway as you requested: 302s xfsprogs depends on liburcu8 (>= 0.13.0). 302s 302s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70202 files and directories currently installed.) 302s Removing liburcu8:ppc64el (0.14.0-3) ... 302s Selecting previously unselected package liburcu8t64:ppc64el. 302s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70183 files and directories currently installed.) 302s Preparing to unpack .../liburcu8t64_0.14.0-3.1_ppc64el.deb ... 302s Unpacking liburcu8t64:ppc64el (0.14.0-3.1) ... 302s Preparing to unpack .../bind9-host_1%3a9.18.24-0ubuntu3_ppc64el.deb ... 302s Unpacking bind9-host (1:9.18.24-0ubuntu3) over (1:9.18.21-0ubuntu1) ... 302s Preparing to unpack .../bind9-dnsutils_1%3a9.18.24-0ubuntu3_ppc64el.deb ... 302s Unpacking bind9-dnsutils (1:9.18.24-0ubuntu3) over (1:9.18.21-0ubuntu1) ... 302s Preparing to unpack .../bind9-libs_1%3a9.18.24-0ubuntu3_ppc64el.deb ... 302s Unpacking bind9-libs:ppc64el (1:9.18.24-0ubuntu3) over (1:9.18.21-0ubuntu1) ... 302s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70203 files and directories currently installed.) 302s Removing libuv1:ppc64el (1.48.0-1) ... 302s Selecting previously unselected package libuv1t64:ppc64el. 302s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70198 files and directories currently installed.) 302s Preparing to unpack .../libuv1t64_1.48.0-1.1_ppc64el.deb ... 302s Unpacking libuv1t64:ppc64el (1.48.0-1.1) ... 302s Preparing to unpack .../liblocale-gettext-perl_1.07-6ubuntu4_ppc64el.deb ... 302s Unpacking liblocale-gettext-perl (1.07-6ubuntu4) over (1.07-6build1) ... 302s Preparing to unpack .../uuid-runtime_2.39.3-9ubuntu2_ppc64el.deb ... 302s Unpacking uuid-runtime (2.39.3-9ubuntu2) over (2.39.3-6ubuntu2) ... 302s Preparing to unpack .../libdebconfclient0_0.271ubuntu2_ppc64el.deb ... 302s Unpacking libdebconfclient0:ppc64el (0.271ubuntu2) over (0.271ubuntu1) ... 302s Setting up libdebconfclient0:ppc64el (0.271ubuntu2) ... 302s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 70204 files and directories currently installed.) 302s Preparing to unpack .../libsemanage-common_3.5-1build4_all.deb ... 302s Unpacking libsemanage-common (3.5-1build4) over (3.5-1build2) ... 302s Setting up libsemanage-common (3.5-1build4) ... 302s (Reading database ... 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unpack .../009-python3-yaml_6.0.1-2build1_ppc64el.deb ... 303s Unpacking python3-yaml (6.0.1-2build1) over (6.0.1-2) ... 303s Preparing to unpack .../010-python3-setuptools_68.1.2-2ubuntu1_all.deb ... 303s Unpacking python3-setuptools (68.1.2-2ubuntu1) over (68.1.2-2) ... 303s Preparing to unpack .../011-python3-pkg-resources_68.1.2-2ubuntu1_all.deb ... 303s Unpacking python3-pkg-resources (68.1.2-2ubuntu1) over (68.1.2-2) ... 303s Preparing to unpack .../012-rsyslog_8.2312.0-3ubuntu7_ppc64el.deb ... 303s Unpacking rsyslog (8.2312.0-3ubuntu7) over (8.2312.0-3ubuntu3) ... 303s Preparing to unpack .../013-vim-tiny_2%3a9.1.0016-1ubuntu6_ppc64el.deb ... 303s Unpacking vim-tiny (2:9.1.0016-1ubuntu6) over (2:9.1.0016-1ubuntu2) ... 303s Preparing to unpack .../014-vim-common_2%3a9.1.0016-1ubuntu6_all.deb ... 303s Unpacking vim-common (2:9.1.0016-1ubuntu6) over (2:9.1.0016-1ubuntu2) ... 303s Selecting previously unselected package xdg-user-dirs. 303s Preparing to unpack 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.../022-libxmuu1_2%3a1.1.3-3build1_ppc64el.deb ... 304s Unpacking libxmuu1:ppc64el (2:1.1.3-3build1) over (2:1.1.3-3) ... 304s Preparing to unpack .../023-lshw_02.19.git.2021.06.19.996aaad9c7-2build2_ppc64el.deb ... 304s Unpacking lshw (02.19.git.2021.06.19.996aaad9c7-2build2) over (02.19.git.2021.06.19.996aaad9c7-2build1) ... 304s Selecting previously unselected package manpages. 304s Preparing to unpack .../024-manpages_6.05.01-1_all.deb ... 304s Unpacking manpages (6.05.01-1) ... 304s Preparing to unpack .../025-mtr-tiny_0.95-1.1build1_ppc64el.deb ... 304s Unpacking mtr-tiny (0.95-1.1build1) over (0.95-1.1) ... 304s Preparing to unpack .../026-plymouth-theme-ubuntu-text_24.004.60-1ubuntu6_ppc64el.deb ... 304s Unpacking plymouth-theme-ubuntu-text (24.004.60-1ubuntu6) over (24.004.60-1ubuntu3) ... 304s Preparing to unpack .../027-plymouth_24.004.60-1ubuntu6_ppc64el.deb ... 304s Unpacking plymouth (24.004.60-1ubuntu6) over (24.004.60-1ubuntu3) ... 304s Preparing to unpack .../028-telnet_0.17+2.5-3ubuntu3_all.deb ... 304s Unpacking telnet (0.17+2.5-3ubuntu3) over (0.17+2.5-3ubuntu1) ... 304s Preparing to unpack .../029-usb.ids_2024.03.18-1_all.deb ... 304s Unpacking usb.ids (2024.03.18-1) over (2024.01.30-1) ... 304s Preparing to unpack .../030-xz-utils_5.6.0-0.2_ppc64el.deb ... 304s Unpacking xz-utils (5.6.0-0.2) over (5.4.5-0.3) ... 304s Preparing to unpack .../031-libctf0_2.42-4ubuntu1_ppc64el.deb ... 304s Unpacking libctf0:ppc64el (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 304s Preparing to unpack .../032-libctf-nobfd0_2.42-4ubuntu1_ppc64el.deb ... 304s Unpacking libctf-nobfd0:ppc64el (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 304s Preparing to unpack .../033-binutils-powerpc64le-linux-gnu_2.42-4ubuntu1_ppc64el.deb ... 304s Unpacking binutils-powerpc64le-linux-gnu (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 304s Preparing to unpack .../034-libbinutils_2.42-4ubuntu1_ppc64el.deb ... 304s Unpacking libbinutils:ppc64el (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 304s Preparing to unpack .../035-binutils_2.42-4ubuntu1_ppc64el.deb ... 304s Unpacking binutils (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 304s Preparing to unpack .../036-binutils-common_2.42-4ubuntu1_ppc64el.deb ... 304s Unpacking binutils-common:ppc64el (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 304s Preparing to unpack .../037-libsframe1_2.42-4ubuntu1_ppc64el.deb ... 304s Unpacking libsframe1:ppc64el (2.42-4ubuntu1) over (2.42-3ubuntu1) ... 304s Selecting previously unselected package libllvm18:ppc64el. 304s Preparing to unpack .../038-libllvm18_1%3a18.1.2-1ubuntu2_ppc64el.deb ... 304s Unpacking libllvm18:ppc64el (1:18.1.2-1ubuntu2) ... 305s Selecting previously unselected package libclang-cpp18. 305s Preparing to unpack .../039-libclang-cpp18_1%3a18.1.2-1ubuntu2_ppc64el.deb ... 305s Unpacking libclang-cpp18 (1:18.1.2-1ubuntu2) ... 306s Selecting previously unselected package libbpfcc:ppc64el. 306s Preparing to unpack .../040-libbpfcc_0.29.1+ds-1ubuntu4_ppc64el.deb ... 306s Unpacking libbpfcc:ppc64el (0.29.1+ds-1ubuntu4) ... 306s Selecting previously unselected package python3-bpfcc. 306s Preparing to unpack .../041-python3-bpfcc_0.29.1+ds-1ubuntu4_all.deb ... 306s Unpacking python3-bpfcc (0.29.1+ds-1ubuntu4) ... 306s Selecting previously unselected package ieee-data. 306s Preparing to unpack .../042-ieee-data_20220827.1_all.deb ... 306s Unpacking ieee-data (20220827.1) ... 306s Selecting previously unselected package python3-netaddr. 306s Preparing to unpack .../043-python3-netaddr_0.8.0-2ubuntu1_all.deb ... 306s Unpacking python3-netaddr (0.8.0-2ubuntu1) ... 306s Selecting previously unselected package bpfcc-tools. 306s Preparing to unpack .../044-bpfcc-tools_0.29.1+ds-1ubuntu4_all.deb ... 306s Unpacking bpfcc-tools (0.29.1+ds-1ubuntu4) ... 306s Selecting previously unselected package libclang1-18. 306s Preparing to unpack .../045-libclang1-18_1%3a18.1.2-1ubuntu2_ppc64el.deb ... 306s Unpacking libclang1-18 (1:18.1.2-1ubuntu2) ... 306s Selecting previously unselected package libdw1t64:ppc64el. 306s Preparing to unpack .../046-libdw1t64_0.190-1.1build2_ppc64el.deb ... 306s Unpacking libdw1t64:ppc64el (0.190-1.1build2) ... 306s Selecting previously unselected package bpftrace. 306s Preparing to unpack .../047-bpftrace_0.20.2-1ubuntu1_ppc64el.deb ... 306s Unpacking bpftrace (0.20.2-1ubuntu1) ... 306s Preparing to unpack .../048-cryptsetup-bin_2%3a2.7.0-1ubuntu2_ppc64el.deb ... 306s Unpacking cryptsetup-bin (2:2.7.0-1ubuntu2) over (2:2.7.0-1ubuntu1) ... 306s Preparing to unpack .../049-dpkg-dev_1.22.6ubuntu5_all.deb ... 306s Unpacking dpkg-dev (1.22.6ubuntu5) over (1.22.4ubuntu5) ... 306s Preparing to unpack .../050-libdpkg-perl_1.22.6ubuntu5_all.deb ... 306s Unpacking libdpkg-perl (1.22.6ubuntu5) over (1.22.4ubuntu5) ... 306s Selecting previously unselected package fonts-dejavu-mono. 306s Preparing to unpack .../051-fonts-dejavu-mono_2.37-8_all.deb ... 306s Unpacking fonts-dejavu-mono (2.37-8) ... 306s Selecting previously unselected package fonts-dejavu-core. 306s Preparing to unpack .../052-fonts-dejavu-core_2.37-8_all.deb ... 306s Unpacking fonts-dejavu-core (2.37-8) ... 307s Selecting previously unselected package fontconfig-config. 307s Preparing to unpack .../053-fontconfig-config_2.15.0-1.1ubuntu1_ppc64el.deb ... 307s Unpacking fontconfig-config (2.15.0-1.1ubuntu1) ... 307s Preparing to unpack .../054-libprotobuf-c1_1.4.1-1ubuntu3_ppc64el.deb ... 307s Unpacking libprotobuf-c1:ppc64el (1.4.1-1ubuntu3) over (1.4.1-1ubuntu2) ... 307s Preparing to unpack .../055-gnupg-l10n_2.4.4-2ubuntu15_all.deb ... 307s Unpacking gnupg-l10n (2.4.4-2ubuntu15) over (2.4.4-2ubuntu7) ... 307s Preparing to unpack .../056-libibverbs1_50.0-2build1_ppc64el.deb ... 307s Unpacking libibverbs1:ppc64el (50.0-2build1) over (50.0-2) ... 307s Preparing to unpack .../057-ibverbs-providers_50.0-2build1_ppc64el.deb ... 307s Unpacking ibverbs-providers:ppc64el (50.0-2build1) over (50.0-2) ... 307s Preparing to unpack .../058-jq_1.7.1-3_ppc64el.deb ... 307s Unpacking jq (1.7.1-3) over (1.7.1-2) ... 307s Preparing to unpack .../059-libjq1_1.7.1-3_ppc64el.deb ... 307s Unpacking libjq1:ppc64el (1.7.1-3) over (1.7.1-2) ... 307s Selecting previously unselected package libaio1t64:ppc64el. 307s Preparing to unpack .../060-libaio1t64_0.3.113-6_ppc64el.deb ... 307s Unpacking libaio1t64:ppc64el (0.3.113-6) ... 307s Selecting previously unselected package libatm1t64:ppc64el. 307s Preparing to unpack .../061-libatm1t64_1%3a2.5.1-5.1_ppc64el.deb ... 307s Unpacking libatm1t64:ppc64el (1:2.5.1-5.1) ... 307s Selecting previously unselected package libc-dev-bin. 307s Preparing to unpack .../062-libc-dev-bin_2.39-0ubuntu6_ppc64el.deb ... 307s Unpacking libc-dev-bin (2.39-0ubuntu6) ... 307s Selecting previously unselected package libfontconfig1:ppc64el. 307s Preparing to unpack .../063-libfontconfig1_2.15.0-1.1ubuntu1_ppc64el.deb ... 307s Unpacking libfontconfig1:ppc64el (2.15.0-1.1ubuntu1) ... 307s Selecting previously unselected package libjpeg-turbo8:ppc64el. 307s Preparing to unpack .../064-libjpeg-turbo8_2.1.5-2ubuntu1_ppc64el.deb ... 307s Unpacking libjpeg-turbo8:ppc64el (2.1.5-2ubuntu1) ... 307s Selecting previously unselected package libjpeg8:ppc64el. 307s Preparing to unpack .../065-libjpeg8_8c-2ubuntu11_ppc64el.deb ... 307s Unpacking libjpeg8:ppc64el (8c-2ubuntu11) ... 307s Selecting previously unselected package libdeflate0:ppc64el. 307s Preparing to unpack .../066-libdeflate0_1.19-1_ppc64el.deb ... 307s Unpacking libdeflate0:ppc64el (1.19-1) ... 307s Selecting previously unselected package libjbig0:ppc64el. 307s Preparing to unpack .../067-libjbig0_2.1-6.1ubuntu1_ppc64el.deb ... 307s Unpacking libjbig0:ppc64el (2.1-6.1ubuntu1) ... 307s Selecting previously unselected package liblerc4:ppc64el. 307s Preparing to unpack .../068-liblerc4_4.0.0+ds-4ubuntu1_ppc64el.deb ... 307s Unpacking liblerc4:ppc64el (4.0.0+ds-4ubuntu1) ... 307s Selecting previously unselected package libsharpyuv0:ppc64el. 307s Preparing to unpack .../069-libsharpyuv0_1.3.2-0.4build2_ppc64el.deb ... 307s Unpacking libsharpyuv0:ppc64el (1.3.2-0.4build2) ... 307s Selecting previously unselected package libwebp7:ppc64el. 307s Preparing to unpack .../070-libwebp7_1.3.2-0.4build2_ppc64el.deb ... 307s Unpacking libwebp7:ppc64el (1.3.2-0.4build2) ... 307s Selecting previously unselected package libtiff6:ppc64el. 307s Preparing to unpack .../071-libtiff6_4.5.1+git230720-4ubuntu1_ppc64el.deb ... 307s Unpacking libtiff6:ppc64el (4.5.1+git230720-4ubuntu1) ... 307s Selecting previously unselected package libxpm4:ppc64el. 307s Preparing to unpack .../072-libxpm4_1%3a3.5.17-1build1_ppc64el.deb ... 307s Unpacking libxpm4:ppc64el (1:3.5.17-1build1) ... 307s Selecting previously unselected package libgd3:ppc64el. 307s Preparing to unpack .../073-libgd3_2.3.3-9ubuntu3_ppc64el.deb ... 307s Unpacking libgd3:ppc64el (2.3.3-9ubuntu3) ... 307s Selecting previously unselected package libc-devtools. 307s Preparing to unpack .../074-libc-devtools_2.39-0ubuntu6_ppc64el.deb ... 307s Unpacking libc-devtools (2.39-0ubuntu6) ... 307s Selecting previously unselected package linux-libc-dev:ppc64el. 307s Preparing to unpack .../075-linux-libc-dev_6.8.0-20.20_ppc64el.deb ... 307s Unpacking linux-libc-dev:ppc64el (6.8.0-20.20) ... 307s Selecting previously unselected package libcrypt-dev:ppc64el. 307s Preparing to unpack .../076-libcrypt-dev_1%3a4.4.36-4_ppc64el.deb ... 307s Unpacking libcrypt-dev:ppc64el (1:4.4.36-4) ... 307s Selecting previously unselected package rpcsvc-proto. 307s Preparing to unpack .../077-rpcsvc-proto_1.4.2-0ubuntu6_ppc64el.deb ... 307s Unpacking rpcsvc-proto (1.4.2-0ubuntu6) ... 307s Selecting previously unselected package libc6-dev:ppc64el. 307s Preparing to unpack .../078-libc6-dev_2.39-0ubuntu6_ppc64el.deb ... 307s Unpacking libc6-dev:ppc64el (2.39-0ubuntu6) ... 307s Preparing to unpack .../079-libevent-core-2.1-7_2.1.12-stable-9build1_ppc64el.deb ... 307s Unpacking libevent-core-2.1-7:ppc64el (2.1.12-stable-9build1) over (2.1.12-stable-9) ... 307s Preparing to unpack .../080-libftdi1-2_1.5-6build4_ppc64el.deb ... 307s Unpacking libftdi1-2:ppc64el (1.5-6build4) over (1.5-6build3) ... 307s Preparing to unpack .../081-libldap-common_2.6.7+dfsg-1~exp1ubuntu6_all.deb ... 307s Unpacking libldap-common (2.6.7+dfsg-1~exp1ubuntu6) over (2.6.7+dfsg-1~exp1ubuntu1) ... 307s Selecting previously unselected package libunwind8:ppc64el. 307s Preparing to unpack .../082-libunwind8_1.6.2-3_ppc64el.deb ... 307s Unpacking libunwind8:ppc64el (1.6.2-3) ... 308s Selecting previously unselected package linux-modules-6.8.0-20-generic. 308s Preparing to unpack .../083-linux-modules-6.8.0-20-generic_6.8.0-20.20_ppc64el.deb ... 308s Unpacking linux-modules-6.8.0-20-generic (6.8.0-20.20) ... 308s Selecting previously unselected package linux-image-6.8.0-20-generic. 308s Preparing to unpack .../084-linux-image-6.8.0-20-generic_6.8.0-20.20_ppc64el.deb ... 308s Unpacking linux-image-6.8.0-20-generic (6.8.0-20.20) ... 308s Selecting previously unselected package linux-modules-extra-6.8.0-20-generic. 308s Preparing to unpack .../085-linux-modules-extra-6.8.0-20-generic_6.8.0-20.20_ppc64el.deb ... 308s Unpacking linux-modules-extra-6.8.0-20-generic (6.8.0-20.20) ... 310s Preparing to unpack .../086-linux-generic_6.8.0-20.20+1_ppc64el.deb ... 310s Unpacking linux-generic (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 310s Preparing to unpack .../087-linux-image-generic_6.8.0-20.20+1_ppc64el.deb ... 310s Unpacking linux-image-generic (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 310s Preparing to unpack .../088-linux-virtual_6.8.0-20.20+1_ppc64el.deb ... 310s Unpacking linux-virtual (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 310s Preparing to unpack .../089-linux-image-virtual_6.8.0-20.20+1_ppc64el.deb ... 310s Unpacking linux-image-virtual (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 310s Preparing to unpack .../090-linux-headers-virtual_6.8.0-20.20+1_ppc64el.deb ... 310s Unpacking linux-headers-virtual (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 310s Selecting previously unselected package linux-headers-6.8.0-20. 310s Preparing to unpack .../091-linux-headers-6.8.0-20_6.8.0-20.20_all.deb ... 310s Unpacking linux-headers-6.8.0-20 (6.8.0-20.20) ... 313s Selecting previously unselected package linux-headers-6.8.0-20-generic. 313s Preparing to unpack .../092-linux-headers-6.8.0-20-generic_6.8.0-20.20_ppc64el.deb ... 313s Unpacking linux-headers-6.8.0-20-generic (6.8.0-20.20) ... 314s Preparing to unpack .../093-linux-headers-generic_6.8.0-20.20+1_ppc64el.deb ... 314s Unpacking linux-headers-generic (6.8.0-20.20+1) over (6.8.0-11.11+1) ... 314s Selecting previously unselected package linux-tools-common. 314s Preparing to unpack .../094-linux-tools-common_6.8.0-20.20_all.deb ... 314s Unpacking linux-tools-common (6.8.0-20.20) ... 314s Selecting previously unselected package linux-tools-6.8.0-20. 314s Preparing to unpack .../095-linux-tools-6.8.0-20_6.8.0-20.20_ppc64el.deb ... 314s Unpacking linux-tools-6.8.0-20 (6.8.0-20.20) ... 314s Selecting previously unselected package linux-tools-6.8.0-20-generic. 314s Preparing to unpack .../096-linux-tools-6.8.0-20-generic_6.8.0-20.20_ppc64el.deb ... 314s Unpacking linux-tools-6.8.0-20-generic (6.8.0-20.20) ... 314s Selecting previously unselected package manpages-dev. 314s Preparing to unpack .../097-manpages-dev_6.05.01-1_all.deb ... 314s Unpacking manpages-dev (6.05.01-1) ... 314s Preparing to unpack .../098-python3-distutils_3.12.2-3ubuntu1.1_all.deb ... 314s Unpacking python3-distutils (3.12.2-3ubuntu1.1) over (3.11.5-1) ... 314s Preparing to unpack .../099-python3-lib2to3_3.12.2-3ubuntu1.1_all.deb ... 314s Unpacking python3-lib2to3 (3.12.2-3ubuntu1.1) over (3.11.5-1) ... 314s Preparing to unpack .../100-python3-pyrsistent_0.20.0-1build1_ppc64el.deb ... 314s Unpacking python3-pyrsistent:ppc64el (0.20.0-1build1) over (0.20.0-1) ... 314s Preparing to unpack .../101-python3-typing-extensions_4.10.0-1_all.deb ... 314s Unpacking python3-typing-extensions (4.10.0-1) over (4.9.0-1) ... 314s Selecting previously unselected package ubuntu-kernel-accessories. 314s Preparing to unpack .../102-ubuntu-kernel-accessories_1.536build1_ppc64el.deb ... 314s Unpacking ubuntu-kernel-accessories (1.536build1) ... 315s Preparing to unpack .../103-kpartx_0.9.4-5ubuntu6_ppc64el.deb ... 315s Unpacking kpartx (0.9.4-5ubuntu6) over (0.9.4-5ubuntu3) ... 315s Setting up pinentry-curses (1.2.1-3ubuntu4) ... 315s Setting up motd-news-config (13ubuntu8) ... 315s Setting up libtext-iconv-perl:ppc64el (1.7-8build2) ... 315s Setting up libtext-charwidth-perl:ppc64el (0.04-11build2) ... 315s Setting up libsharpyuv0:ppc64el (1.3.2-0.4build2) ... 315s Setting up liburcu8t64:ppc64el (0.14.0-3.1) ... 315s Setting up tcpdump (4.99.4-3ubuntu2) ... 315s Setting up libibverbs1:ppc64el (50.0-2build1) ... 315s Setting up systemd-sysv (255.4-1ubuntu5) ... 315s Setting up ubuntu-kernel-accessories (1.536build1) ... 315s Setting up libapparmor1:ppc64el (4.0.0-beta3-0ubuntu2) ... 315s Setting up libatm1t64:ppc64el (1:2.5.1-5.1) ... 315s Setting up liblerc4:ppc64el (4.0.0+ds-4ubuntu1) ... 315s Setting up libgdbm6t64:ppc64el (1.23-5.1) ... 315s Setting up bsdextrautils (2.39.3-9ubuntu2) ... 315s Setting up libxpm4:ppc64el (1:3.5.17-1build1) ... 315s Setting up libgdbm-compat4t64:ppc64el (1.23-5.1) ... 315s Setting up xdg-user-dirs (0.18-1) ... 315s Setting up ibverbs-providers:ppc64el (50.0-2build1) ... 315s Setting up linux-headers-6.8.0-20 (6.8.0-20.20) ... 315s Setting up libmagic-mgc (1:5.45-3) ... 315s Setting up gawk (1:5.2.1-2build2) ... 315s Setting up libjq1:ppc64el (1.7.1-3) ... 315s Setting up manpages (6.05.01-1) ... 315s Setting up libtirpc-common (1.3.4+ds-1.1) ... 315s Setting up libbrotli1:ppc64el (1.1.0-2build1) ... 315s Setting up libsqlite3-0:ppc64el (3.45.1-1ubuntu1) ... 315s Setting up libsasl2-modules:ppc64el (2.1.28+dfsg1-5ubuntu1) ... 315s Setting up libuv1t64:ppc64el (1.48.0-1.1) ... 315s Setting up libmagic1t64:ppc64el (1:5.45-3) ... 315s Setting up rsyslog (8.2312.0-3ubuntu7) ... 315s info: The user `syslog' is already a member of `adm'. 316s Setting up binutils-common:ppc64el (2.42-4ubuntu1) ... 316s Setting up libpsl5t64:ppc64el (0.21.2-1.1) ... 316s Setting up libnghttp2-14:ppc64el (1.59.0-1build1) ... 316s Setting up libdeflate0:ppc64el (1.19-1) ... 316s Setting up linux-libc-dev:ppc64el (6.8.0-20.20) ... 316s Setting up bc (1.07.1-3ubuntu2) ... 316s Setting up libctf-nobfd0:ppc64el (2.42-4ubuntu1) ... 316s Setting up libnss-systemd:ppc64el (255.4-1ubuntu5) ... 316s Setting up krb5-locales (1.20.1-6ubuntu1) ... 316s Setting up libcom-err2:ppc64el (1.47.0-2.4~exp1ubuntu2) ... 316s Setting up file (1:5.45-3) ... 316s Setting up lshw (02.19.git.2021.06.19.996aaad9c7-2build2) ... 316s Setting up libldap-common (2.6.7+dfsg-1~exp1ubuntu6) ... 316s Setting up libunwind8:ppc64el (1.6.2-3) ... 316s Setting up libprotobuf-c1:ppc64el (1.4.1-1ubuntu3) ... 316s Setting up libjbig0:ppc64el (2.1-6.1ubuntu1) ... 316s Setting up xxd (2:9.1.0016-1ubuntu6) ... 316s Setting up libsframe1:ppc64el (2.42-4ubuntu1) ... 316s Setting up libelf1t64:ppc64el (0.190-1.1build2) ... 316s Setting up libkrb5support0:ppc64el (1.20.1-6ubuntu1) ... 316s Setting up libdw1t64:ppc64el (0.190-1.1build2) ... 316s Setting up linux-headers-6.8.0-20-generic (6.8.0-20.20) ... 316s Setting up eject (2.39.3-9ubuntu2) ... 316s Setting up apparmor (4.0.0-beta3-0ubuntu2) ... 316s Installing new version of config file /etc/apparmor.d/abstractions/authentication ... 316s Installing new version of config file /etc/apparmor.d/abstractions/crypto ... 316s Installing new version of config file /etc/apparmor.d/abstractions/kde-open5 ... 316s Installing new version of config file /etc/apparmor.d/abstractions/openssl ... 316s Installing new version of config file /etc/apparmor.d/code ... 316s Installing new version of config file /etc/apparmor.d/firefox ... 317s Reloading AppArmor profiles 317s Setting up libglib2.0-0t64:ppc64el (2.79.3-3ubuntu5) ... 317s No schema files found: doing nothing. 317s Setting up libglib2.0-data (2.79.3-3ubuntu5) ... 317s Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... 317s Setting up vim-common (2:9.1.0016-1ubuntu6) ... 317s Setting up gcc-13-base:ppc64el (13.2.0-21ubuntu1) ... 317s Setting up libqrtr-glib0:ppc64el (1.2.2-1ubuntu3) ... 317s Setting up libslang2:ppc64el (2.3.3-3build1) ... 317s Setting up libnvme1t64 (1.8-3) ... 317s Setting up mtr-tiny (0.95-1.1build1) ... 317s Setting up gnupg-l10n (2.4.4-2ubuntu15) ... 317s Setting up librtmp1:ppc64el (2.4+20151223.gitfa8646d.1-2build6) ... 317s Setting up libdbus-1-3:ppc64el (1.14.10-4ubuntu2) ... 317s Setting up xz-utils (5.6.0-0.2) ... 317s Setting up perl-modules-5.38 (5.38.2-3.2) ... 317s Setting up libproc2-0:ppc64el (2:4.0.4-4ubuntu2) ... 317s Setting up fonts-dejavu-mono (2.37-8) ... 317s Setting up libpng16-16t64:ppc64el (1.6.43-3) ... 317s Setting up systemd-timesyncd (255.4-1ubuntu5) ... 318s Setting up libevent-core-2.1-7:ppc64el (2.1.12-stable-9build1) ... 318s Setting up libss2:ppc64el (1.47.0-2.4~exp1ubuntu2) ... 318s Setting up usb.ids (2024.03.18-1) ... 318s Setting up sudo (1.9.15p5-3ubuntu3) ... 318s Setting up fonts-dejavu-core (2.37-8) ... 318s Setting up dhcpcd-base (1:10.0.6-1ubuntu2) ... 318s Setting up gir1.2-glib-2.0:ppc64el (2.79.3-3ubuntu5) ... 318s Setting up libk5crypto3:ppc64el (1.20.1-6ubuntu1) ... 318s Setting up libjpeg-turbo8:ppc64el (2.1.5-2ubuntu1) ... 318s Setting up logsave (1.47.0-2.4~exp1ubuntu2) ... 318s Setting up libwebp7:ppc64el (1.3.2-0.4build2) ... 318s Setting up libfdisk1:ppc64el (2.39.3-9ubuntu2) ... 318s Setting up libdb5.3t64:ppc64el (5.3.28+dfsg2-6) ... 318s Setting up libdevmapper1.02.1:ppc64el (2:1.02.185-3ubuntu2) ... 318s Setting up libaio1t64:ppc64el (0.3.113-6) ... 318s Setting up python-apt-common (2.7.7) ... 318s Setting up mount (2.39.3-9ubuntu2) ... 318s Setting up dmsetup (2:1.02.185-3ubuntu2) ... 318s Setting up uuid-runtime (2.39.3-9ubuntu2) ... 319s uuidd.service is a disabled or a static unit not running, not starting it. 319s Setting up libmm-glib0:ppc64el (1.23.4-0ubuntu1) ... 319s Setting up groff-base (1.23.0-3build1) ... 319s Setting up libcrypt-dev:ppc64el (1:4.4.36-4) ... 319s Setting up libplymouth5:ppc64el (24.004.60-1ubuntu6) ... 319s Setting up dbus-session-bus-common (1.14.10-4ubuntu2) ... 319s Setting up jq (1.7.1-3) ... 319s Setting up procps (2:4.0.4-4ubuntu2) ... 319s Setting up gpgconf (2.4.4-2ubuntu15) ... 319s Setting up libcryptsetup12:ppc64el (2:2.7.0-1ubuntu2) ... 319s Setting up libgirepository-1.0-1:ppc64el (1.79.1-1ubuntu6) ... 319s Setting up libjson-glib-1.0-common (1.8.0-2build1) ... 319s Setting up libkrb5-3:ppc64el (1.20.1-6ubuntu1) ... 319s Setting up libpython3.11-minimal:ppc64el (3.11.8-1build4) ... 319s Setting up libusb-1.0-0:ppc64el (2:1.0.27-1) ... 319s Setting up libperl5.38t64:ppc64el (5.38.2-3.2) ... 319s Setting up tnftp (20230507-2build1) ... 319s Setting up libbinutils:ppc64el (2.42-4ubuntu1) ... 319s Setting up dbus-system-bus-common (1.14.10-4ubuntu2) ... 319s Setting up libfido2-1:ppc64el (1.14.0-1build1) ... 319s Setting up libc-dev-bin (2.39-0ubuntu6) ... 319s Setting up openssl (3.0.13-0ubuntu2) ... 319s Setting up linux-modules-6.8.0-20-generic (6.8.0-20.20) ... 322s Setting up linux-tools-common (6.8.0-20.20) ... 322s Setting up readline-common (8.2-4) ... 322s Setting up libxml2:ppc64el (2.9.14+dfsg-1.3ubuntu2) ... 322s Setting up libxmuu1:ppc64el (2:1.1.3-3build1) ... 322s Setting up dbus-bin (1.14.10-4ubuntu2) ... 322s Setting up info (7.1-3build1) ... 322s Setting up liblocale-gettext-perl (1.07-6ubuntu4) ... 322s Setting up gpg (2.4.4-2ubuntu15) ... 322s Setting up libgudev-1.0-0:ppc64el (1:238-3ubuntu2) ... 322s Setting up libpolkit-gobject-1-0:ppc64el (124-1ubuntu1) ... 322s Setting up libbpf1:ppc64el (1:1.3.0-2build1) ... 322s Setting up libmbim-glib4:ppc64el (1.31.2-0ubuntu2) ... 322s Setting up rsync (3.2.7-1build1) ... 323s rsync.service is a disabled or a static unit not running, not starting it. 323s Setting up libudisks2-0:ppc64el (2.10.1-6) ... 323s Setting up libkmod2:ppc64el (31+20240202-2ubuntu4) ... 323s Setting up bolt (0.9.6-2build1) ... 324s bolt.service is a disabled or a static unit not running, not starting it. 324s Setting up libllvm18:ppc64el (1:18.1.2-1ubuntu2) ... 324s Setting up gnupg-utils (2.4.4-2ubuntu15) ... 324s Setting up initramfs-tools-bin (0.142ubuntu23) ... 324s Setting up libctf0:ppc64el (2.42-4ubuntu1) ... 324s Setting up libjpeg8:ppc64el (8c-2ubuntu11) ... 324s Setting up cryptsetup-bin (2:2.7.0-1ubuntu2) ... 324s Setting up python3.11-minimal (3.11.8-1build4) ... 325s Setting up libclang1-18 (1:18.1.2-1ubuntu2) ... 325s Setting up manpages-dev (6.05.01-1) ... 325s Setting up linux-modules-extra-6.8.0-20-generic (6.8.0-20.20) ... 327s Setting up apt-utils (2.7.14) ... 327s Setting up gpg-agent (2.4.4-2ubuntu15) ... 327s Setting up libpython3.12-stdlib:ppc64el (3.12.2-4build3) ... 327s Setting up wget (1.21.4-1ubuntu2) ... 327s Setting up fontconfig-config (2.15.0-1.1ubuntu1) ... 327s Setting up libxmlb2:ppc64el (0.3.15-1build1) ... 327s Setting up libpython3.11-stdlib:ppc64el (3.11.8-1build4) ... 327s Setting up python3.12 (3.12.2-4build3) ... 329s Setting up gpgsm (2.4.4-2ubuntu15) ... 329s Setting up inetutils-telnet (2:2.5-3ubuntu3) ... 329s Setting up libreiserfscore0t64 (1:3.6.27-7.1) ... 329s Setting up e2fsprogs (1.47.0-2.4~exp1ubuntu2) ... 329s update-initramfs: deferring update (trigger activated) 329s e2scrub_all.service is a disabled or a static unit not running, not starting it. 329s Setting up linux-tools-6.8.0-20 (6.8.0-20.20) ... 329s Setting up libparted2t64:ppc64el (3.6-3.1build2) ... 329s Setting up linux-headers-generic (6.8.0-20.20+1) ... 329s Setting up dbus-daemon (1.14.10-4ubuntu2) ... 329s Setting up libmbim-proxy (1.31.2-0ubuntu2) ... 329s Setting up vim-tiny (2:9.1.0016-1ubuntu6) ... 329s Setting up kmod (31+20240202-2ubuntu4) ... 330s Setting up libnetplan1:ppc64el (1.0-1) ... 330s Setting up man-db (2.12.0-3build4) ... 330s Updating database of manual pages ... 333s man-db.service is a disabled or a static unit not running, not starting it. 333s Setting up fdisk (2.39.3-9ubuntu2) ... 333s Setting up libjson-glib-1.0-0:ppc64el (1.8.0-2build1) ... 333s Setting up libsasl2-modules-db:ppc64el (2.1.28+dfsg1-5ubuntu1) ... 333s Setting up libftdi1-2:ppc64el (1.5-6build4) ... 333s Setting up perl (5.38.2-3.2) ... 333s Setting up libfreetype6:ppc64el (2.13.2+dfsg-1build2) ... 333s Setting up linux-tools-6.8.0-20-generic (6.8.0-20.20) ... 333s Setting up gir1.2-girepository-2.0:ppc64el (1.79.1-1ubuntu6) ... 333s Setting up dbus (1.14.10-4ubuntu2) ... 333s A reboot is required to replace the running dbus-daemon. 333s Please reboot the system when convenient. 333s Setting up shared-mime-info (2.4-1build1) ... 333s Setting up libblockdev-utils3:ppc64el (3.1.0-1build1) ... 333s Setting up libgssapi-krb5-2:ppc64el (1.20.1-6ubuntu1) ... 333s Setting up udev (255.4-1ubuntu5) ... 334s Setting up ftp (20230507-2build1) ... 334s Setting up keyboxd (2.4.4-2ubuntu15) ... 334s Setting up libdpkg-perl (1.22.6ubuntu5) ... 334s Setting up libsasl2-2:ppc64el (2.1.28+dfsg1-5ubuntu1) ... 334s Setting up libssh-4:ppc64el (0.10.6-2build1) ... 334s Setting up libblockdev-nvme3:ppc64el (3.1.0-1build1) ... 334s Setting up libblockdev-fs3:ppc64el (3.1.0-1build1) ... 334s Setting up ieee-data (20220827.1) ... 334s Setting up libtiff6:ppc64el (4.5.1+git230720-4ubuntu1) ... 334s Setting up kpartx (0.9.4-5ubuntu6) ... 334s Setting up libpam-systemd:ppc64el (255.4-1ubuntu5) ... 334s Setting up libpolkit-agent-1-0:ppc64el (124-1ubuntu1) ... 334s Setting up libc6-dev:ppc64el (2.39-0ubuntu6) ... 334s Setting up libgpgme11t64:ppc64el (1.18.0-4.1ubuntu3) ... 334s Setting up libfontconfig1:ppc64el (2.15.0-1.1ubuntu1) ... 334s Setting up binutils-powerpc64le-linux-gnu (2.42-4ubuntu1) ... 334s Setting up netplan-generator (1.0-1) ... 335s Removing 'diversion of /lib/systemd/system-generators/netplan to /lib/systemd/system-generators/netplan.usr-is-merged by netplan-generator' 335s Setting up initramfs-tools-core (0.142ubuntu23) ... 335s Setting up libclang-cpp18 (1:18.1.2-1ubuntu2) ... 335s Setting up libbpfcc:ppc64el (0.29.1+ds-1ubuntu4) ... 335s Setting up libarchive13t64:ppc64el (3.7.2-1.1ubuntu2) ... 335s Setting up libldap2:ppc64el (2.6.7+dfsg-1~exp1ubuntu6) ... 335s Setting up libpython3-stdlib:ppc64el (3.12.2-0ubuntu1) ... 335s Setting up systemd-resolved (255.4-1ubuntu5) ... 335s Setting up python3.11 (3.11.8-1build4) ... 336s Setting up telnet (0.17+2.5-3ubuntu3) ... 336s Setting up initramfs-tools (0.142ubuntu23) ... 336s update-initramfs: deferring update (trigger activated) 336s Setting up libblockdev-mdraid3:ppc64el (3.1.0-1build1) ... 336s Setting up linux-headers-virtual (6.8.0-20.20+1) ... 336s Setting up libcurl4t64:ppc64el (8.5.0-2ubuntu8) ... 336s Setting up bpftrace (0.20.2-1ubuntu1) ... 336s Setting up bind9-libs:ppc64el (1:9.18.24-0ubuntu3) ... 336s Setting up linux-image-6.8.0-20-generic (6.8.0-20.20) ... 339s I: /boot/vmlinux is now a symlink to vmlinux-6.8.0-20-generic 339s I: /boot/initrd.img is now a symlink to initrd.img-6.8.0-20-generic 339s Setting up libtirpc3t64:ppc64el (1.3.4+ds-1.1) ... 339s Setting up e2fsprogs-l10n (1.47.0-2.4~exp1ubuntu2) ... 339s Setting up libblockdev-swap3:ppc64el (3.1.0-1build1) ... 339s Setting up plymouth (24.004.60-1ubuntu6) ... 339s update-initramfs: Generating /boot/initrd.img-6.8.0-11-generic 339s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 345s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 346s update-rc.d: warning: start and stop actions are no longer supported; falling back to defaults 346s Setting up iproute2 (6.1.0-1ubuntu5) ... 346s Setting up openssh-client (1:9.6p1-3ubuntu11) ... 346s Setting up libgusb2:ppc64el (0.4.8-1build1) ... 346s Setting up btrfs-progs (6.6.3-1.1build1) ... 346s Setting up libblockdev-loop3:ppc64el (3.1.0-1build1) ... 346s Setting up libcurl3t64-gnutls:ppc64el (8.5.0-2ubuntu8) ... 346s Setting up parted (3.6-3.1build2) ... 346s Setting up libqmi-glib5:ppc64el (1.35.2-0ubuntu1) ... 346s Setting up python3 (3.12.2-0ubuntu1) ... 347s Setting up binutils (2.42-4ubuntu1) ... 347s Setting up libblockdev3:ppc64el (3.1.0-1build1) ... 347s Setting up libjcat1:ppc64el (0.2.0-2build2) ... 347s Setting up multipath-tools (0.9.4-5ubuntu6) ... 347s Setting up dpkg-dev (1.22.6ubuntu5) ... 347s Setting up libblockdev-part3:ppc64el (3.1.0-1build1) ... 347s Setting up dirmngr (2.4.4-2ubuntu15) ... 347s Setting up dbus-user-session (1.14.10-4ubuntu2) ... 347s Setting up plymouth-theme-ubuntu-text (24.004.60-1ubuntu6) ... 347s update-initramfs: deferring update (trigger activated) 347s Setting up python3-cryptography (41.0.7-4build2) ... 348s Setting up python3-gi (3.47.0-3build1) ... 348s Setting up libgd3:ppc64el (2.3.3-9ubuntu3) ... 348s Setting up python3-typing-extensions (4.10.0-1) ... 348s Setting up lsof (4.95.0-1build2) ... 348s Setting up python3-pyrsistent:ppc64el (0.20.0-1build1) ... 348s Setting up python3-netaddr (0.8.0-2ubuntu1) ... 349s Setting up libnsl2:ppc64el (1.3.0-3build2) ... 349s Setting up gnupg (2.4.4-2ubuntu15) ... 349s Setting up python3-netplan (1.0-1) ... 349s Setting up curl (8.5.0-2ubuntu8) ... 349s Setting up libvolume-key1:ppc64el (0.3.12-7build1) ... 349s Setting up linux-image-virtual (6.8.0-20.20+1) ... 349s Setting up bind9-host (1:9.18.24-0ubuntu3) ... 349s Setting up python3-lib2to3 (3.12.2-3ubuntu1.1) ... 349s Setting up python3-bpfcc (0.29.1+ds-1ubuntu4) ... 349s Setting up libc-devtools (2.39-0ubuntu6) ... 349s Setting up python3-pkg-resources (68.1.2-2ubuntu1) ... 349s Setting up python3-distutils (3.12.2-3ubuntu1.1) ... 349s python3.12: can't get files for byte-compilation 349s Setting up openssh-sftp-server (1:9.6p1-3ubuntu11) ... 349s Setting up linux-image-generic (6.8.0-20.20+1) ... 349s Setting up python3-dbus (1.3.2-5build2) ... 350s Setting up python3-setuptools (68.1.2-2ubuntu1) ... 350s Setting up gpg-wks-client (2.4.4-2ubuntu15) ... 350s Setting up openssh-server (1:9.6p1-3ubuntu11) ... 350s Replacing config file /etc/ssh/sshd_config with new version 352s Created symlink /etc/systemd/system/ssh.service.requires/ssh.socket → /usr/lib/systemd/system/ssh.socket. 354s Setting up linux-generic (6.8.0-20.20+1) ... 354s Setting up libblockdev-crypto3:ppc64el (3.1.0-1build1) ... 354s Setting up python3-gdbm:ppc64el (3.12.2-3ubuntu1.1) ... 354s Setting up python3-apt (2.7.7) ... 354s Setting up libfwupd2:ppc64el (1.9.15-2) ... 354s Setting up python3-yaml (6.0.1-2build1) ... 354s Setting up libqmi-proxy (1.35.2-0ubuntu1) ... 354s Setting up netplan.io (1.0-1) ... 354s Setting up linux-virtual (6.8.0-20.20+1) ... 354s Setting up grub-common (2.12-1ubuntu5) ... 355s Setting up bpfcc-tools (0.29.1+ds-1ubuntu4) ... 355s Setting up bind9-dnsutils (1:9.18.24-0ubuntu3) ... 355s Setting up ubuntu-pro-client (31.2.2) ... 356s Setting up fwupd (1.9.15-2) ... 357s fwupd-offline-update.service is a disabled or a static unit not running, not starting it. 357s fwupd-refresh.service is a disabled or a static unit not running, not starting it. 357s Setting up ubuntu-pro-client-l10n (31.2.2) ... 357s Setting up udisks2 (2.10.1-6) ... 358s Setting up grub2-common (2.12-1ubuntu5) ... 358s Setting up grub-ieee1275-bin (2.12-1ubuntu5) ... 358s Setting up grub-ieee1275 (2.12-1ubuntu5) ... 358s Installing for powerpc-ieee1275 platform. 358s Installation finished. No error reported. 358s Sourcing file `/etc/default/grub' 358s Sourcing file `/etc/default/grub.d/50-cloudimg-settings.cfg' 358s Generating grub configuration file ... 358s Found linux image: /boot/vmlinux-6.8.0-20-generic 358s Found linux image: /boot/vmlinux-6.8.0-11-generic 358s Found initrd image: /boot/initrd.img-6.8.0-11-generic 358s Warning: os-prober will not be executed to detect other bootable partitions. 358s Systems on them will not be added to the GRUB boot configuration. 358s Check GRUB_DISABLE_OS_PROBER documentation entry. 359s Adding boot menu entry for UEFI Firmware Settings ... 359s done 359s Processing triggers for ufw (0.36.2-5) ... 359s Processing triggers for systemd (255.4-1ubuntu5) ... 359s Processing triggers for debianutils (5.17) ... 359s Processing triggers for install-info (7.1-3build1) ... 359s Processing triggers for libc-bin (2.39-0ubuntu6) ... 359s Processing triggers for initramfs-tools (0.142ubuntu23) ... 359s update-initramfs: Generating /boot/initrd.img-6.8.0-11-generic 359s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 365s Processing triggers for linux-image-6.8.0-20-generic (6.8.0-20.20) ... 365s /etc/kernel/postinst.d/initramfs-tools: 365s update-initramfs: Generating /boot/initrd.img-6.8.0-20-generic 365s W: No lz4 in /usr/bin:/sbin:/bin, using gzip 371s /etc/kernel/postinst.d/zz-update-grub: 371s Sourcing file `/etc/default/grub' 371s Sourcing file `/etc/default/grub.d/50-cloudimg-settings.cfg' 371s Generating grub configuration file ... 371s Found linux image: /boot/vmlinux-6.8.0-20-generic 371s Found initrd image: /boot/initrd.img-6.8.0-20-generic 371s Found linux image: /boot/vmlinux-6.8.0-11-generic 371s Found initrd image: /boot/initrd.img-6.8.0-11-generic 371s Warning: os-prober will not be executed to detect other bootable partitions. 371s Systems on them will not be added to the GRUB boot configuration. 371s Check GRUB_DISABLE_OS_PROBER documentation entry. 371s Adding boot menu entry for UEFI Firmware Settings ... 371s done 372s Reading package lists... 373s Building dependency tree... 373s Reading state information... 373s The following packages will be REMOVED: 373s libaio1* libnetplan0* python3-distutils* python3-lib2to3* 373s 0 upgraded, 0 newly installed, 4 to remove and 0 not upgraded. 373s After this operation, 1613 kB disk space will be freed. 373s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 112169 files and directories currently installed.) 373s Removing libaio1:ppc64el (0.3.113-5) ... 373s Removing libnetplan0:ppc64el (0.107.1-3) ... 373s Removing python3-distutils (3.12.2-3ubuntu1.1) ... 373s Removing python3-lib2to3 (3.12.2-3ubuntu1.1) ... 373s Processing triggers for libc-bin (2.39-0ubuntu6) ... 373s autopkgtest [05:38:48]: rebooting testbed after setup commands that affected boot 538s autopkgtest-virt-ssh: WARNING: ssh connection failed. Retrying in 3 seconds... 545s autopkgtest [05:41:40]: testbed running kernel: Linux 6.8.0-20-generic #20-Ubuntu SMP Mon Mar 18 11:46:05 UTC 2024 548s autopkgtest [05:41:43]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 551s Get:1 http://ftpmaster.internal/ubuntu noble/universe pycifrw 4.4.6-2 (dsc) [2151 B] 551s Get:2 http://ftpmaster.internal/ubuntu noble/universe pycifrw 4.4.6-2 (tar) [2856 kB] 551s Get:3 http://ftpmaster.internal/ubuntu noble/universe pycifrw 4.4.6-2 (diff) [16.2 kB] 551s gpgv: Signature made Fri Dec 8 09:22:23 2023 UTC 551s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 551s gpgv: issuer "merkys@debian.org" 551s gpgv: Can't check signature: No public key 551s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-2.dsc: no acceptable signature found 552s autopkgtest [05:41:47]: testing package pycifrw version 4.4.6-2 552s autopkgtest [05:41:47]: build not needed 565s autopkgtest [05:42:00]: test command1: preparing testbed 567s Reading package lists... 567s Building dependency tree... 567s Reading state information... 568s Starting pkgProblemResolver with broken count: 0 568s Starting 2 pkgProblemResolver with broken count: 0 568s Done 568s The following additional packages will be installed: 568s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 568s Suggested packages: 568s gcc gfortran python3-dev python3-pytest python-ply-doc 568s The following NEW packages will be installed: 568s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 568s python3-ply python3-pycifrw 568s 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. 568s Need to get 8233 kB/8234 kB of archives. 568s After this operation, 37.0 MB of additional disk space will be used. 568s Get:1 /tmp/autopkgtest.Q0lQjn/1-autopkgtest-satdep.deb autopkgtest-satdep ppc64el 0 [712 B] 568s Get:2 http://ftpmaster.internal/ubuntu noble/main ppc64el libblas3 ppc64el 3.12.0-3 [227 kB] 568s Get:3 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgfortran5 ppc64el 14-20240315-1ubuntu1 [574 kB] 569s Get:4 http://ftpmaster.internal/ubuntu noble/main ppc64el liblapack3 ppc64el 3.12.0-3 [2804 kB] 570s Get:5 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-numpy ppc64el 1:1.24.2-3ubuntu1 [4457 kB] 571s Get:6 http://ftpmaster.internal/ubuntu noble/main ppc64el python3-ply all 3.11-6 [46.5 kB] 571s Get:7 http://ftpmaster.internal/ubuntu noble/universe ppc64el python3-pycifrw ppc64el 4.4.6-2 [125 kB] 571s Fetched 8233 kB in 3s (2928 kB/s) 571s Selecting previously unselected package libblas3:ppc64el. 571s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 111945 files and directories currently installed.) 571s Preparing to unpack .../0-libblas3_3.12.0-3_ppc64el.deb ... 571s Unpacking libblas3:ppc64el (3.12.0-3) ... 571s Selecting previously unselected package libgfortran5:ppc64el. 571s Preparing to unpack .../1-libgfortran5_14-20240315-1ubuntu1_ppc64el.deb ... 571s Unpacking libgfortran5:ppc64el (14-20240315-1ubuntu1) ... 571s Selecting previously unselected package liblapack3:ppc64el. 571s Preparing to unpack .../2-liblapack3_3.12.0-3_ppc64el.deb ... 571s Unpacking liblapack3:ppc64el (3.12.0-3) ... 571s Selecting previously unselected package python3-numpy. 571s Preparing to unpack .../3-python3-numpy_1%3a1.24.2-3ubuntu1_ppc64el.deb ... 571s Unpacking python3-numpy (1:1.24.2-3ubuntu1) ... 571s Selecting previously unselected package python3-ply. 571s Preparing to unpack .../4-python3-ply_3.11-6_all.deb ... 571s Unpacking python3-ply (3.11-6) ... 571s Selecting previously unselected package python3-pycifrw. 571s Preparing to unpack .../5-python3-pycifrw_4.4.6-2_ppc64el.deb ... 571s Unpacking python3-pycifrw (4.4.6-2) ... 571s Selecting previously unselected package autopkgtest-satdep. 571s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 571s Unpacking autopkgtest-satdep (0) ... 572s Setting up python3-ply (3.11-6) ... 572s Setting up libblas3:ppc64el (3.12.0-3) ... 572s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/blas/libblas.so.3 to provide /usr/lib/powerpc64le-linux-gnu/libblas.so.3 (libblas.so.3-powerpc64le-linux-gnu) in auto mode 572s Setting up libgfortran5:ppc64el (14-20240315-1ubuntu1) ... 572s Setting up liblapack3:ppc64el (3.12.0-3) ... 572s update-alternatives: using /usr/lib/powerpc64le-linux-gnu/lapack/liblapack.so.3 to provide /usr/lib/powerpc64le-linux-gnu/liblapack.so.3 (liblapack.so.3-powerpc64le-linux-gnu) in auto mode 572s Setting up python3-numpy (1:1.24.2-3ubuntu1) ... 575s Setting up python3-pycifrw (4.4.6-2) ... 575s /usr/lib/python3/dist-packages/CifFile/CifFile_module.py:356: SyntaxWarning: "is not" with 'str' literal. Did you mean "!="? 575s if do_imports is not 'No': 575s Setting up autopkgtest-satdep (0) ... 575s Processing triggers for man-db (2.12.0-3build4) ... 575s Processing triggers for libc-bin (2.39-0ubuntu6) ... 578s (Reading database ... 112980 files and directories currently installed.) 578s Removing autopkgtest-satdep (0) ... 578s autopkgtest [05:42:13]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 578s autopkgtest [05:42:13]: test command1: [----------------------- 579s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 579s if method() is not None: 579s ResourceWarning: Enable tracemalloc to get the object allocation traceback 591s .......................No folding in input string... 591s Converted 591s 12345 591s 678910 591s 591s to abc>\ 591s abc> 591s abc>12345 591s abc>678910 591s abc> 591s abc> 591s Found line folded string for prefixing... 591s Found prefix CIF> 591s "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "CIF>\\\\\nCIF>\nCIF>123456789\\\nCIF>0\\\\\nCIF>\nCIF> r t s\\\nCIF> 345 19\nCIF>\nCIF>life don't\\\nCIF> talk\\\nCIF> to me\\\nCIF> about\\\nCIF> life" -> "\\\n\n123456789\\\n0\\\\\n\n r t s\\\n 345 19\n\nlife don't\\\n talk\\\n to me\\\n about\\\n life" -> "\n1234567890\\\n r t s 345 19\n\nlife don't talk to me about life" 591s Found prefix abc> 591s Removed indent: '12345\n678910\n\n' 591s No folding in input string... 591s Found prefix cif>< 591s Before indenting: '12345\n678910\n\n' 591s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 591s After unindent: '12345\n678910\n\n' 591s numpy data: array(1) 591s 591s loop_ 591s _item_name_1 591s _item_name#2 591s _item_%$#3 591s _address 591s _address2 591s 1 'hello' 15.462 '1 high street' 'Ecuador' 591s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 591s 3 'a space' 10804 '3 high street' 'Colombia' 591s 4 '# 4' 0.0001 '4 high st' 'Mehico' 591s _non_loop_item 'Non loop string item' 591s _number_item 15.65 591s _planet 'Saturn' 591s _satellite 'Titan' 591s _rings 'True' 591s Before: 591s 591s 591s loop_ 591s _item_name_1 591s _item_name#2 591s _item_%$#3 591s 1 'hello' 15.462 591s 2 'good_bye' -99.34 591s 3 'a space' 10804 591s 4 '# 4' 0.0001 591s _non_loop_item 'Non loop string item' 591s _number_item 15.65 591s _planet 'Saturn' 591s _satellite 'Titan' 591s _rings 'True' 591s After: 591s 591s 591s loop_ 591s _item_name_1 591s _item_%$#3 591s 1 15.462 591s 2 -99.34 591s 3 10804 591s 4 0.0001 591s _non_loop_item 'Non loop string item' 591s _number_item 15.65 591s _planet 'Saturn' 591s _satellite 'Titan' 591s _rings 'True' 591s cf.standard is None 591s ['testa', 'testb', 'testc', 'testd'] 591s Writing testa, 591s Writing testb, 591s Writing testc, 591s Writing testd, 591s All blocks output. 591s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 591s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 591s cif_core.dic2.3.1 is a DDL1 dictionary 591s WARNING: ValidCifFile will be removed in the next release. 591s cif_core.dic2.3.1 is a DDL1 dictionary 591s WARNING: ValidCifFile will be removed in the next release. 591s cif_core.dic2.3.1 is a DDL1 dictionary 591s WARNING: ValidCifFile will be removed in the next release. 591s cif_core.dic2.3.1 is a DDL1 dictionary 591s WARNING: ValidCifFile will be removed in the next release. 591s cif_core.dic2.3.1 is a DDL1 dictionary 591s WARNING: ValidCifFile will be removed in the next release. 591s cif_core.dic2.3.1 is a DDL1 dictionary 591s WARNING: ValidCifFile will be removed in the next release. 591s cif_core.dic2.3.1 is a DDL1 dictionary 591s WARNING: ValidCifFile will be removed in the next release. 591s cif_core.dic2.3.1 is a DDL1 dictionary 591s WARNING: ValidCifFile will be removed in the next release. 591s Not matched: [] 591s Validating block global, scope Datablock 591s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 591s Validating block ii, scope Datablock 591s cif_core.dic2.3.1 is a DDL1 dictionary 591s WARNING: ValidCifFile will be removed in the next release. 591s cif_core.dic2.3.1 is a DDL1 dictionary 591s WARNING: ValidCifFile will be removed in the next release. 591s DDL_DIC3.11.05 is a DDLm dictionary 591s Import mode All applied to following frames 591s ['_units.code'] 591s COM_VAL1.4.05 is a DDLm dictionary 591s Import mode All applied to following frames 591s [] 591s Loopable cats:[] 591s Expansion list:{} 591s Expansion cat/obj values: {} 591s Keys for categories{} 591s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 591s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 591s Expansion list:{} 591s Expansion cat/obj values: {} 591s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 591s Doing full dictionary initialisation 591s Target id: _import.get 591s Found explicit loop category alias: i for import 591s Target id: _dictionary_valid.application 591s DDL_DIC3.11.05 is a DDLm dictionary 591s Import mode All applied to following frames 591s ['_units.code'] 591s COM_VAL1.4.05 is a DDLm dictionary 591s Import mode All applied to following frames 591s [] 591s Loopable cats:[] 591s Expansion list:{} 591s Expansion cat/obj values: {} 591s Keys for categories{} 591s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 591s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 591s Expansion list:{} 591s Expansion cat/obj values: {} 591s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 591s Doing full dictionary initialisation 591s Target id: _import.get 591s Found explicit loop category alias: i for import 591s Target id: _dictionary_valid.application 591s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 591s DDL_DIC3.11.05 is a DDLm dictionary 591s Import mode All applied to following frames 591s ['_units.code'] 591s COM_VAL1.4.05 is a DDLm dictionary 591s Import mode All applied to following frames 591s [] 591s Loopable cats:[] 591s Expansion list:{} 591s Expansion cat/obj values: {} 591s Keys for categories{} 591s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 591s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 591s Expansion list:{} 591s Expansion cat/obj values: {} 591s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 591s Doing full dictionary initialisation 591s Target id: _import.get 591s Found explicit loop category alias: i for import 591s Target id: _dictionary_valid.application 591s DDL_DIC3.11.05 is a DDLm dictionary 591s Import mode All applied to following frames 591s ['_units.code'] 591s COM_VAL1.4.05 is a DDLm dictionary 591s Import mode All applied to following frames 591s [] 591s Loopable cats:[] 591s Expansion list:{} 591s Expansion cat/obj values: {} 591s Keys for categories{} 595s ...Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 595s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 595s Expansion list:{} 595s Expansion cat/obj values: {} 595s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 595s Doing full dictionary initialisation 595s Target id: _import.get 595s Found explicit loop category alias: i for import 595s Target id: _dictionary_valid.application 595s DDL_DIC3.11.05 is a DDLm dictionary 595s Import mode All applied to following frames 595s ['_units.code'] 595s COM_VAL1.4.05 is a DDLm dictionary 595s Import mode All applied to following frames 595s [] 595s Loopable cats:[] 595s Expansion list:{} 595s Expansion cat/obj values: {} 595s Keys for categories{} 595s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 595s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 595s Expansion list:{} 595s Expansion cat/obj values: {} 595s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 595s Doing full dictionary initialisation 595s Target id: _import.get 595s Found explicit loop category alias: i for import 595s Target id: _dictionary_valid.application 595s DDL_DIC3.11.05 is a DDLm dictionary 595s Import mode All applied to following frames 595s ['_units.code'] 595s COM_VAL1.4.05 is a DDLm dictionary 595s Import mode All applied to following frames 595s [] 595s Loopable cats:[] 595s Expansion list:{} 595s Expansion cat/obj values: {} 595s Keys for categories{} 595s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 595s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 595s Expansion list:{} 595s Expansion cat/obj values: {} 595s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 595s Doing full dictionary initialisation 595s Target id: _import.get 595s Found explicit loop category alias: i for import 595s Target id: _dictionary_valid.application 595s CIF_CORE3.0.06 is a DDLm dictionary 595s Import mode All applied to following frames 595s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 595s COM_VAL1.4.05 is a DDLm dictionary 595s Import mode All applied to following frames 595s [] 595s Loopable cats:[] 595s Expansion list:{} 595s Expansion cat/obj values: {} 595s Keys for categories{} 595s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 595s TEMPL_ATTR1.4.08 is a DDLm dictionary 595s Import mode All applied to following frames 595s [] 595s Loopable cats:[] 595s Expansion list:{} 595s Expansion cat/obj values: {} 595s Keys for categories{} 595s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 595s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 595s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 597s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 597s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 597s CIF_CORE3.0.06 is a DDLm dictionary 597s Import mode contents applied to following frames 597s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 597s Importing following frames in mode contents 598s [('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}])] 598s COM_VAL1.4.05 is a DDLm dictionary 598s Import mode contents applied to following frames 598s [] 598s Importing following frames in mode contents 598s [] 598s Loopable cats:[] 598s Expansion list:{} 598s Expansion cat/obj values: {} 598s Keys for categories{} 598s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 598s TEMPL_ATTR1.4.08 is a DDLm dictionary 598s Import mode contents applied to following frames 598s [] 598s Importing following frames in mode contents 598s [] 598s Loopable cats:[] 598s Expansion list:{} 598s Expansion cat/obj values: {} 598s Keys for categories{} 598s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 598s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 598s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 598s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 601s .Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 601s CIF_CORE3.0.06 is a DDLm dictionary 601s Import mode All applied to following frames 601s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 601s COM_VAL1.4.05 is a DDLm dictionary 601s Import mode All applied to following frames 601s [] 601s Loopable cats:[] 601s Expansion list:{} 601s Expansion cat/obj values: {} 601s Keys for categories{} 601s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 601s TEMPL_ATTR1.4.08 is a DDLm dictionary 601s Import mode All applied to following frames 601s [] 601s Loopable cats:[] 601s Expansion list:{} 601s Expansion cat/obj values: {} 601s Keys for categories{} 601s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 601s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 601s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 603s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 603s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 603s CIF_CORE3.0.06 is a DDLm dictionary 603s Import mode contents applied to following frames 603s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 603s Importing following frames in mode contents 604s [('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}])] 604s COM_VAL1.4.05 is a DDLm dictionary 604s Import mode contents applied to following frames 604s [] 604s Importing following frames in mode contents 604s [] 604s Loopable cats:[] 604s Expansion list:{} 604s Expansion cat/obj values: {} 604s Keys for categories{} 604s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 604s TEMPL_ATTR1.4.08 is a DDLm dictionary 604s Import mode contents applied to following frames 604s [] 604s Importing following frames in mode contents 604s [] 604s Loopable cats:[] 604s Expansion list:{} 604s Expansion cat/obj values: {} 604s Keys for categories{} 604s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 604s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 604s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 604s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 605s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 605s CIF_MER2.4 is a DDLm dictionary 605s Import mode Full applied to following frames 605s ['pd_group'] 605s Importing following frames in mode Full 605s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 605s CIF_CORE3.0.06 is a DDLm dictionary 605s Import mode Full applied to following frames 605s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 605s Importing following frames in mode Full 606s [('_atom_type_scat.dispersion_imag_cu', []), ('_cell_measurement_refln.index_k', []), ('_atom_site_aniso.u_33', []), ('_diffrn_refln.index_l', []), ('_refln.index_h', []), ('_space_group.name_h-m_ref', []), ('_atom_sites_cartn_transform.mat_12', []), ('_atom_sites_fract_transform.vec_3', []), ('_diffrn_refln.angle_chi', []), ('_diffrn_reflns.limit_l_max', []), ('_reflns.limit_k_min', []), ('_cell.length_c_su', []), ('_atom_site.label_component_1', []), ('_atom_type_scat.cromer_mann_a2', []), ('_reflns.limit_h_min', []), ('_exptl_crystal_face.index_h', []), ('_atom_type_scat.cromer_mann_c', []), ('_atom_site_aniso.b_23_su', []), ('_model_site.display_colour', []), ('_cell_measurement_refln.index_h', []), ('_geom_torsion.atom_site_label_1', []), ('_diffrn_orient_matrix.ub_12', []), ('_diffrn_orient_refln.index_l', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_type.display_colour', []), ('_atom_site.label_component_5', []), ('_geom_torsion.atom_site_label_3', []), ('_diffrn_orient_matrix.ub_31', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_atom_site_aniso.b_23', []), ('_atom_sites_cartn_transform.vec_1', []), ('_model_site.symop', []), ('_diffrn_reflns_transf_matrix.11', []), ('_atom_site.cartn_x', []), ('_atom_site_aniso.u_22', []), ('_geom_torsion.site_symmetry_4', []), ('_cell.length_b', []), ('_geom_hbond.site_symmetry_h', []), ('_geom_angle.site_symmetry_2', []), ('_atom_sites_cartn_transform.mat_31', []), ('_atom_site.label_component_0', []), ('_atom_type.element_symbol', []), ('_atom_site.label', []), ('_atom_site.label_component_4', []), ('_atom_sites_cartn_transform.mat_11', []), ('_diffrn_orient_refln.angle_chi', []), ('_cell.length_a', []), ('_geom_angle.site_symmetry_1', []), ('_atom_sites_cartn_transform.vec_3', []), ('_diffrn_standard_refln.index_h', []), ('_geom_bond.atom_site_label_2', []), ('_cell.angle_alpha', []), ('_exptl_crystal_face.diffr_phi', []), ('_atom_site_aniso.u_23_su', []), ('_atom_sites_fract_transform.mat_21', []), ('_space_group.name_schoenflies', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_type_scat.cromer_mann_a1', []), ('_atom_site.cartn_y', []), ('_geom_bond.site_symmetry_2', []), ('_atom_site_aniso.b_12_su', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_reflns.limit_l_max', []), ('_exptl_crystal_face.index_l', []), ('_diffrn_reflns.limit_h_max', []), ('_cell_measurement_refln.index_l', []), ('_reflns.limit_l_min', []), ('_atom_sites_fract_transform.mat_11', []), ('_cell.angle_beta_su', []), ('_geom_torsion.site_symmetry_1', []), ('_atom_site.cartn_x_su', []), ('_diffrn_refln.angle_kappa', []), ('_diffrn_refln.counts_bg_1', []), ('_atom_site_aniso.u_12_su', []), ('_diffrn_refln.counts_total', []), ('_geom_hbond.site_symmetry_d', []), ('_atom_sites_fract_transform.vec_1', []), ('_atom_site.fract_z', []), ('_atom_site_aniso.b_33_su', []), ('_atom_sites_cartn_transform.mat_13', []), ('_atom_type_scat.cromer_mann_b1', []), ('_atom_site_aniso.u_22_su', []), ('_diffrn_orient_matrix.ub_23', []), ('_diffrn_reflns_transf_matrix.13', []), ('_cell.angle_beta', []), ('_exptl_crystal_face.diffr_psi', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_type.radius_bond', []), ('_atom_type_scat.cromer_mann_b2', []), ('_atom_site_aniso.b_11_su', []), ('_atom_site.fract_y', []), ('_exptl_crystal_face.diffr_kappa', []), ('_atom_sites_cartn_transform.mat_23', []), ('_atom_site_aniso.b_13_su', []), ('_exptl_crystal_face.diffr_chi', []), ('_atom_type_scat.dispersion_real_mo', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_type_scat.cromer_mann_b3', []), ('_diffrn_refln.counts_net', []), ('_exptl_crystal_appearance.hue', []), ('_diffrn_reflns_transf_matrix.12', []), ('_display_colour.blue', []), ('_diffrn_orient_refln.index_k', []), ('_atom_site.label_component_6', []), ('_display_colour.green', []), ('_diffrn_orient_matrix.ub_21', []), ('_atom_sites_fract_transform.vec_2', []), ('_refln.index_k', []), ('_diffrn_refln.index_k', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_sites_cartn_transform.mat_21', []), ('_geom_contact.atom_site_label_1', []), ('_diffrn_refln.counts_peak', []), ('_atom_site.fract_x_su', []), ('_atom_site.label_component_2', []), ('_atom_type_scat.dispersion_real_cu', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_site_aniso.u_11_su', []), ('_diffrn_standard_refln.index_l', []), ('_diffrn_orient_matrix.ub_22', []), ('_diffrn_orient_refln.angle_psi', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_type.atomic_number', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_site.fract_y_su', []), ('_geom_hbond.atom_site_label_h', []), ('_cell.length_c', []), ('_atom_site_aniso.b_22_su', []), ('_atom_sites_fract_transform.mat_32', []), ('_atom_site_aniso.b_33', []), ('_cell.length_b_su', []), ('_geom_bond.atom_site_label_1', []), ('_atom_site.label_component_3', []), ('_atom_site_aniso.u_13_su', []), ('_diffrn_refln.angle_psi', []), ('_atom_sites_fract_transform.mat_22', []), ('_cell.angle_gamma', []), ('_atom_type.atomic_mass', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_diffrn_reflns_transf_matrix.32', []), ('_geom_hbond.atom_site_label_d', []), ('_cell.angle_gamma_su', []), ('_display_colour.red', []), ('_diffrn_orient_matrix.ub_13', []), ('_display_colour.hue', []), ('_atom_site.fract_z_su', []), ('_atom_site.cartn_z', []), ('_diffrn_orient_refln.angle_theta', []), ('_diffrn_orient_matrix.ub_11', []), ('_diffrn_orient_refln.angle_omega', []), ('_atom_type_scat.cromer_mann_b4', []), ('_diffrn_orient_matrix.ub_33', []), ('_geom_torsion.atom_site_label_4', []), ('_diffrn_orient_matrix.ub_32', []), ('_diffrn_reflns.limit_k_min', []), ('_reflns.limit_h_max', []), ('_diffrn_orient_refln.angle_kappa', []), ('_atom_sites_cartn_transform.mat_32', []), ('_diffrn_refln.angle_phi', []), ('_geom_angle.site_symmetry_3', []), ('_atom_sites_cartn_transform.mat_33', []), ('_diffrn_refln.index_h', []), ('_atom_site_aniso.b_13', []), ('_diffrn_source.target', []), ('_geom_contact.site_symmetry_1', []), ('_diffrn_reflns.limit_l_min', []), ('_atom_site_aniso.b_12', []), ('_diffrn_reflns.limit_k_max', []), ('_diffrn_reflns_transf_matrix.33', []), ('_diffrn_reflns.limit_h_min', []), ('_diffrn_standard_refln.index_k', []), ('_geom_hbond.site_symmetry_a', []), ('_atom_site.fract_x', []), ('_geom_hbond.atom_site_label_a', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_diffrn_reflns_transf_matrix.31', []), ('_atom_site_aniso.u_12', []), ('_atom_site_aniso.u_13', []), ('_refln.index_l', []), ('_atom_site_aniso.b_11', []), ('_diffrn_reflns_transf_matrix.22', []), ('_exptl_crystal_face.index_k', []), ('_geom_angle.atom_site_label_3', []), ('_atom_site_aniso.b_22', []), ('_diffrn_orient_refln.index_h', []), ('_diffrn_refln.counts_bg_2', []), ('_atom_site_aniso.u_11', []), ('_diffrn_refln.angle_theta', []), ('_geom_torsion.site_symmetry_2', []), ('_atom_sites_fract_transform.mat_12', []), ('_geom_contact.atom_site_label_2', []), ('_geom_angle.atom_site_label_1', []), ('_atom_type_scat.cromer_mann_a3', []), ('_diffrn_reflns_transf_matrix.23', []), ('_diffrn_reflns_transf_matrix.21', []), ('_cell.length_a_su', []), ('_atom_site.cartn_y_su', []), ('_atom_site.cartn_z_su', []), ('_atom_site_aniso.u_23', []), ('_atom_type.electron_count', []), ('_geom_torsion.atom_site_label_2', []), ('_cell.angle_alpha_su', []), ('_geom_bond.site_symmetry_1', []), ('_geom_contact.site_symmetry_2', []), ('_atom_sites_fract_transform.mat_31', []), ('_atom_site_aniso.u_33_su', []), ('_reflns.limit_k_max', []), ('_diffrn_refln.angle_omega', [])] 608s .Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 608s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 608s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 608s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 608s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 608s Loopable cats:['pd_block_diffractogram', 'refln', 'pd_calc'] 608s Expansion list:{} 608s Expansion cat/obj values: {} 608s Keys for categories{'pd_block_diffractogram': [['_pd_block_diffractogram.id']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_calc': [['_pd_calc.point_id']]} 609s CIF_CORE3.0.06 is a DDLm dictionary 609s Import mode All applied to following frames 609s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 609s COM_VAL1.4.05 is a DDLm dictionary 609s Import mode All applied to following frames 609s [] 609s Loopable cats:[] 609s Expansion list:{} 609s Expansion cat/obj values: {} 609s Keys for categories{} 609s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 609s TEMPL_ATTR1.4.08 is a DDLm dictionary 609s Import mode All applied to following frames 609s [] 609s Loopable cats:[] 609s Expansion list:{} 609s Expansion cat/obj values: {} 609s Keys for categories{} 609s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 609s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 609s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 611s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 611s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 611s CIF_CORE3.0.06 is a DDLm dictionary 611s Import mode contents applied to following frames 611s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 611s Importing following frames in mode contents 611s [('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a2', 'file': 'templ_enum.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_c', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_c', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_12', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c0', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c0', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_model_site.symop', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_atom_type_scat.hi_ang_fox_c1', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c1', 'file': 'templ_enum.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b1', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_23', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_b2', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b2', 'file': 'templ_enum.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b3', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_6', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.hi_ang_fox_c3', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_b4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_b4', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.hi_ang_fox_c2', [{'save': 'hi_ang_Fox_coeffs', 'file': 'templ_attr.cif'}, {'save': 'hi_ang_Fox_c2', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_theta', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}])] 611s COM_VAL1.4.05 is a DDLm dictionary 611s Import mode contents applied to following frames 611s [] 611s Importing following frames in mode contents 611s [] 611s Loopable cats:[] 611s Expansion list:{} 611s Expansion cat/obj values: {} 611s Keys for categories{} 611s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 611s TEMPL_ATTR1.4.08 is a DDLm dictionary 611s Import mode contents applied to following frames 611s [] 611s Importing following frames in mode contents 611s [] 611s Loopable cats:[] 611s Expansion list:{} 611s Expansion cat/obj values: {} 611s Keys for categories{} 611s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 611s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 611s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 611s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 612s ....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 612s if method() is not None: 612s ResourceWarning: Enable tracemalloc to get the object allocation traceback 614s .........Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 614s Writing Test, 614s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 614s The comma is ok if, the quotes 614s are ok 614s Writing Test, 614s All blocks output. 614s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 614s ['Real', 'Real', 'Real'] 614s ['Real', ['Integer', 'Real'], 'Real'] 614s CIF_CORE3.0.06 is a DDLm dictionary 614s Import mode All applied to following frames 614s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 614s COM_VAL1.4.05 is a DDLm dictionary 614s Import mode All applied to following frames 614s [] 614s Loopable cats:[] 614s Expansion list:{} 614s Expansion cat/obj values: {} 614s Keys for categories{} 614s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 614s TEMPL_ATTR1.4.08 is a DDLm dictionary 614s Import mode All applied to following frames 614s [] 614s Loopable cats:[] 614s Expansion list:{} 614s Expansion cat/obj values: {} 614s Keys for categories{} 614s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 614s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 614s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 615s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 615s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 615s Doing full dictionary initialisation 615s Target id: _cell.reciprocal_orthogonal_matrix 615s Target id: _refln.f_complex 615s Found explicit loop category alias: r for refln 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_type_scat 615s Target id: _refln.b_meas 615s Target id: _atom_sites_cartn_transform.mat_12 615s Target id: _geom_hbond.angle_dha 615s Found explicit loop category alias: a for geom_hbond 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_site 615s Target id: _refln.d_spacing 615s Target id: geom_torsion 615s Syntax error at position 1410, line 804 token =, value = 615s Surrounding text: .atom_site_label_1 = m1.label 615s .atom_site_label_2 *= m2.label 615s .atom_site_label_3 = m3.label 615s 615s Syntax error in method for geom_torsion; leaving as is 615s ("", 'SyntaxError()') 615s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 615s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 615s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 615s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 615s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 615s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 615s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 615s tok = call_errorfunc(self.errorfunc, errtoken, self) 615s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 615s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 615s r = errorfunc(token) 615s ^^^^^^^^^^^^^^^^ 615s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 615s raise SyntaxError 615s None 615s Target id: geom_angle 615s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 615s dmin = ciffile['_geom.bond_distance_min'] 615s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 615s print('names in cat = %s' % repr(__pyallitems)) 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('names in cat -> %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_model_site.label'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range1 = range(len(ciffile[__pycitems[0]])) 615s for i in __loop_range1: 615s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 615s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 615s print('names in cat = %s' % repr(__pyallitems)) 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('names in cat -> %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_model_site.label'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range2 = range(len(ciffile[__pycitems[0]])) 615s for j in __loop_range2: 615s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 615s continue 615s 615s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 615s 615s d1 = numpy.linalg.norm( v1) 615s 615s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 615s continue 615s 615s 615s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 615s 615s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 615s print('names in cat = %s' % repr(__pyallitems)) 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('names in cat -> %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_model_site.label'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range3 = range(len(ciffile[__pycitems[0]])) 615s __loop_range3 = [a for a in __loop_range3 if a > j] 615s for k in __loop_range3: 615s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 615s continue 615s 615s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 615s 615s d2 = numpy.linalg.norm( v2) 615s 615s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 615s continue 615s 615s 615s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 615s 615s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 615s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 615s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 615s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 615s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 615s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 615s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 615s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 615s 615s 615s 615s 615s 615s 615s 615s 615s Target id: _cell.convert_uij_to_betaij 615s Found explicit loop category alias: c for cell 615s Target id: _cell.orthogonal_matrix 615s Found explicit loop category alias: c for cell 615s Target id: _refln.form_factor_table 615s Found explicit loop category alias: r for refln 615s Target id: _geom_contact.distance 615s Found explicit loop category alias: c for geom_contact 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_site 615s Target id: _cell.vector_b 615s Target id: _geom_bond.distance 615s Found explicit loop category alias: b for geom_bond 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_site 615s Target id: _refln.a_meas 615s Target id: _cell.metric_tensor 615s Found explicit loop category alias: c for cell 615s Target id: _atom_type_scat.dispersion_real 615s Found explicit loop category alias: q for atom_type_scat 615s Target id: _refln.f_squared_meas_su 615s Target id: _cell.vector_c 615s Target id: _cell_measurement_refln.hkl 615s Found explicit loop category alias: c for cell_measurement_refln 615s Target id: _atom_sites_cartn_transform.vector 615s Target id: _refln.hkl 615s Found explicit loop category alias: r for refln 615s Target id: _diffrn_standard_refln.hkl 615s Found explicit loop category alias: d for diffrn_standard_refln 615s Target id: _refln.phase_calc 615s Target id: _space_group.crystal_system 615s Target id: _model_site.fract_xyz 615s Found explicit loop category alias: m for model_site 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_site 615s Target id: _refln.a_calc 615s Target id: _atom_sites_cartn_transform.mat_31 615s Target id: _atom_sites_cartn_transform.mat_11 615s Target id: _model_site.radius_bond 615s Found explicit loop category alias: m for model_site 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_type 615s Target id: _diffrn_refln.hkl 615s Found explicit loop category alias: a for diffrn_refln 615s Target id: _space_group_symop.id 615s Target id: _cell.reciprocal_angle_beta 615s Found explicit loop category alias: c for cell 615s Target id: _refine_diff.density_rms 615s Target id: _cell.volume 615s Found explicit loop category alias: c for cell 615s Target id: _atom_sites_fract_transform.vector 615s Found explicit loop category alias: t for atom_sites_fract_transform 615s Target id: _refine_diff.density_max 615s Target id: _refln.f_meas_su 615s Target id: _refln.f_squared_calc 615s Target id: _cell.atomic_mass 615s Target id: _diffrn_reflns.limit_max 615s Found explicit loop category alias: t for diffrn_reflns 615s Target id: _refln.sin_theta_over_lambda 615s Found explicit loop category alias: r for refln 615s Target id: _atom_site_aniso.type_symbol 615s Target id: _model_site.adp_eigen_system 615s Target id: _space_group_symop.r 615s Target id: _cell.reciprocal_length_c 615s Target id: _space_group.multiplicity 615s Target id: _exptl_crystal.colour 615s Target id: _diffrn_reflns.limit_min 615s Found explicit loop category alias: t for diffrn_reflns 615s Target id: _atom_site_aniso.matrix_b 615s Found explicit loop category alias: a for atom_site_aniso 615s Target id: _atom_site.site_symmetry_multiplicity 615s Found explicit loop category alias: a for atom_site 615s Target id: _atom_sites_cartn_transform.mat_13 615s Target id: _refine_ls.r_factor_all 615s Target id: _space_group_symop.t 615s Target id: _reflns.limit_min 615s Found explicit loop category alias: t for reflns 615s Target id: atom_type 615s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 615s typelist = list() 615s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 615s print('names in cat = %s' % repr(__pyallitems)) 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('names in cat -> %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_atom_site.label'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range1 = range(len(ciffile[__pycitems[0]])) 615s for __pi1 in __loop_range1: 615s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 615s if type not in typelist: 615s typelist = drel_runtime.aug_append(typelist,type) 615s 615s 615s 615s for type in copy(typelist): 615s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 615s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 615s 615s 615s 615s Target id: _cell.reciprocal_vector_b 615s Found explicit loop category alias: c for cell 615s Target id: _atom_sites_cartn_transform.mat_23 615s Target id: _refln.b_calc 615s Target id: _atom_sites_cartn_transform.mat_22 615s Target id: _reflns_shell.d_res_limits 615s Found explicit loop category alias: s for reflns_shell 615s Target id: _model_site.type_symbol 615s Target id: _cell.convert_uiso_to_uij 615s Found explicit loop category alias: c for cell 615s Target id: _atom_site.cartn_xyz 615s Found explicit loop category alias: a for atom_site 615s Target id: _atom_sites_cartn_transform.mat_21 615s Target id: _cell.reciprocal_metric_tensor 615s Found explicit loop category alias: c for cell 615s Target id: _refine_diff.density_min 615s Target id: _cell.reciprocal_angle_alpha 615s Found explicit loop category alias: c for cell 615s Target id: _exptl_crystal.f_000 615s Target id: _atom_sites_cartn_transform.matrix 615s Target id: _refln.f_meas 615s Target id: _refln.intensity_calc 615s Target id: _atom_type.radius_contact 615s Target id: _geom_hbond.distance_dh 615s Found explicit loop category alias: g for geom_hbond 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_site 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_site 615s Target id: _space_group_symop.rt 615s Target id: _display_colour.rgb 615s Found explicit loop category alias: c for display_colour 615s Target id: model_site 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_type 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_type 615s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 615s atomlist = list() 615s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 615s print('names in cat = %s' % repr(__pyallitems)) 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('names in cat -> %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_atom_site.label'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range1 = range(len(ciffile[__pycitems[0]])) 615s for __pi1 in __loop_range1: 615s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 615s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 615s 615s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 615s 615s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 615s 615s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 615s 615s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 615s 615s 615s molelist = list() 615s dmin = ciffile['_geom.bond_distance_min'] 615s m = 0 615s n = 0 615s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 615s if m1!=0: 615s continue 615s 615s m = drel_runtime.aug_add(m,1) 615s 615s n = drel_runtime.aug_add(n,1) 615s 615s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 615s 615s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 615s 615s while True: 615s connect = "no" 615s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 615s if m2!=m: 615s continue 615s 615s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 615s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 615s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 615s print('names in cat = %s' % repr(__pyallitems)) 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('names in cat -> %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_space_group_symop.id'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range2 = range(len(ciffile[__pycitems[0]])) 615s for ns in __loop_range2: 615s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 615s bxyz,tran = Closest( axyz,a2,ciffile) 615s 615s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 615s 615s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 615s 615s if d>dmin and d %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_model_site.label'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range1 = range(len(ciffile[__pycitems[0]])) 615s for __pi1 in __loop_range1: 615s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 615s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 615s 615s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 615s print('names in cat = %s' % repr(__pyallitems)) 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('names in cat -> %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_model_site.label'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range2 = range(len(ciffile[__pycitems[0]])) 615s for __pi2 in __loop_range2: 615s if ciffile["_model_site.symop"][__pi2]!='1_555': 615s continue 615s 615s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 615s 615s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 615s 615s label = ciffile["_model_site.label"][__pi2] 615s 615s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 615s print('names in cat = %s' % repr(__pyallitems)) 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('names in cat -> %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_space_group_symop.id'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range3 = range(len(ciffile[__pycitems[0]])) 615s for ns in __loop_range3: 615s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 615s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 615s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 615s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 615s tran = list( StarList([i,j,k])) 615s bxyz = drel_runtime.drel_add(axyz,tran) 615s 615s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 615s 615s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 615s 615s if dradc: 615s continue 615s 615s 615s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 615s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 615s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 615s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 615s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 615s 615s 615s 615s 615s 615s 615s 615s 615s 615s 615s 615s 615s Target id: _atom_type.key 615s Target id: _atom_sites_cartn_transform.mat_32 615s Target id: _atom_type_scat.hi_ang_fox_coeffs 615s Found explicit loop category alias: t for atom_type_scat 615s Target id: geom_bond 615s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 615s dmin = ciffile['_geom.bond_distance_min'] 615s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 615s print('names in cat = %s' % repr(__pyallitems)) 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('names in cat -> %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_model_site.label'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range1 = range(len(ciffile[__pycitems[0]])) 615s for i in __loop_range1: 615s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 615s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 615s print('names in cat = %s' % repr(__pyallitems)) 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('names in cat -> %s' % repr(__pycitems)) 615s if len(__pycitems)==0: 615s __pydummy = ciffile['_model_site.label'] 615s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 615s print('After category creation, names in cat ->' + repr(__pycitems)) 615s 615s __loop_range2 = range(len(ciffile[__pycitems[0]])) 615s for j in __loop_range2: 615s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 615s continue 615s 615s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 615s 615s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 615s continue 615s 615s 615s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 615s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 615s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 615s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 615s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 615s 615s 615s 615s 615s 615s 615s Target id: _atom_sites_fract_transform.matrix 615s Found explicit loop category alias: a for atom_sites_fract_transform 615s Target id: _exptl_crystal_face.hkl 615s Found explicit loop category alias: f for exptl_crystal_face 615s Target id: _atom_sites_cartn_transform.mat_33 615s Target id: _cell.reciprocal_angle_gamma 615s Found explicit loop category alias: c for cell 615s Target id: _diffrn_orient_matrix.ubij 615s Found explicit loop category alias: o for diffrn_orient_matrix 615s Target id: _cell.reciprocal_vector_c 615s Found explicit loop category alias: c for cell 615s Target id: _diffrn_orient_refln.hkl 615s Found explicit loop category alias: a for diffrn_orient_refln 615s Target id: _atom_type_scat.dispersion_imag 615s Found explicit loop category alias: q for atom_type_scat 615s Target id: _atom_site.type_symbol 615s Target id: _model_site.radius_contact 615s Found explicit loop category alias: m for model_site 615s Found category used as item tag: subscribing 615s Set sub_subject to atom_type 615s Target id: _cell.reciprocal_vector_a 615s Found explicit loop category alias: c for cell 615s Target id: _exptl_crystal.density_diffrn 615s Target id: _cell.reciprocal_length_a 615s Target id: _diffrn_reflns_transf_matrix.tij 615s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 615s Target id: _atom_type.number_in_cell 615s Found explicit loop category alias: t for atom_type 615s Target id: _cell.vector_a 615s Target id: _refln.f_squared_meas 615s Target id: _cell.reciprocal_length_b 615s Target id: _model_site.adp_matrix_beta 615s Found explicit loop category alias: m for model_site 615s Set sub_subject to atom_site 615s Set sub_subject to space_group_symop 615s Target id: _atom_site.fract_xyz 615s Found explicit loop category alias: a for atom_site 615s Target id: _atom_type_scat.cromer_mann_coeffs 615s Found explicit loop category alias: t for atom_type_scat 615s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 615s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 615s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 615s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 615s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 615s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 615s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 615s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 615s def Symop (n,t,ciffile): 615s d = drel_runtime.drel_add(t,5) 615s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 615s 615s 615s return Symop 615s 615s Set sub_subject to space_group_symop 615s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 615s def SymEquiv (c,x,ciffile): 615s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 615s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 615s 615s 615s return SymEquiv 615s 615s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 615s def SymLat (s,ciffile): 615s if s[0]==' ': 615s v = StarList([5,5,5]) 615s 615s else: 615s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 615s 615s SymLat = numpy.subtract(v,5) 615s 615s 615s return SymLat 615s 615s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 615s def AtomType (s,ciffile): 615s m = len( s) 615s n = 1 615s 615s if m>1 and s[1] not in '0123456789': 615s n = 2 615s 615s 615s if m>2 and s[2] in '+-': 615s n = 3 615s 615s 615s if m>3 and s[3] in '+-': 615s n = 4 615s 615s 615s AtomType = s[0:n] 615s 615s 615s return AtomType 615s 615s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 615s def SymKey (s,ciffile): 615s if s=='.': 615s n = 1 615s 615s else: 615s n = int( s[0]) 615s 615s SymKey = n 615s 615s 615s return SymKey 615s 615s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 615s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 615s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 615s return numpy.matrix(input_arg),True 615s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 615s return matrix(data, dtype=dtype, copy=False) 617s .def SeitzFromJones (j,ciffile): 617s joneschrs = "123456xyz/,+- " 617s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 617s 617s axis = 0 617s 617s sign = 1 617s 617s inum = 0 617s 617s for i in range(0,numpy.subtract(len( j),1)+1,1): 617s c = j[i] 617s if c not in joneschrs: 617s print( 'illegal char in symmetry xyz') 617s 617s 617s if c==' ': 617s continue 617s 617s 617s if c==',': 617s axis = drel_runtime.aug_add(axis,1) 617s inum = 0 617s 617s sign = 1 617s 617s 617s elif c=='+': 617s sign = drel_runtime.drel_dot(+1,1) 617s 617s elif c=='-': 617s sign = drel_runtime.drel_dot(-1,1) 617s 617s elif c=='x': 617s s[axis,0] = sign 617s 617s elif c=='y': 617s s[axis,1] = sign 617s 617s elif c=='z': 617s s[axis,2] = sign 617s 617s else: 617s if inum==0: 617s m = int( c) 617s 617s if inum==1 and c!='/': 617s print( 'illegal num in symmetry xyz') 617s 617s 617s if inum==2: 617s n = int( c) 617s if n==5: 617s print( 'illegal translation in symmetry xyz') 617s 617s 617s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 617s 617s sign = 1 617s 617s 617s 617s inum = drel_runtime.aug_add(inum,1) 617s 617s 617s 617s 617s 617s SeitzFromJones = s 617s 617s 617s return SeitzFromJones 617s 617s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 617s def Closest (v,w,ciffile): 617s d = numpy.subtract(v,w) 617s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 617s 617s Closest = list( [drel_runtime.drel_add(v,t),t]) 617s 617s 617s return Closest 617s 617s _cell.volume: is_value False provide_value False value '635.3' 617s CalcOldAlias target is '635.3' 617s All recursive calls will set allow_defaults to False 617s Recursion watch: call stack: ['_cell_volume'] 617s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 617s Executing function for _cell.volume: 617s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 617s Aliases for _cell.vector_a: [] 617s Executing function for _cell.vector_a: 617s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 617s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 617s Executing function for _cell.orthogonal_matrix: 617s _cell.length_a: is_value False provide_value True value '11.520(12)' 617s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 617s Multiply 11.52 and 0.9998942911478927 617s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 617s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 617s Executing function for _cell.reciprocal_angle_gamma: 617s _cell.angle_alpha: is_value False provide_value True value '90.00000' 617s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 617s Multiply 6.123233995736766e-17 and -0.014539825647274367 617s _cell.angle_gamma: is_value False provide_value True value '90.00000' 617s _cell.angle_alpha: is_value False provide_value True value '90.00000' 617s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 617s Multiply 1.0 and 0.9998942911478927 617s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 617s Multiply 11.518782234023725 and 1.0 617s _cell.length_a: is_value False provide_value True value '11.520(12)' 617s Multiply -1 and 11.52 617s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 617s Multiply -11.52 and 0.9998942911478927 617s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 617s Multiply -11.518782234023725 and -1.6081226496766364e-16 617s _cell.length_b: is_value False provide_value True value '11.210(11)' 617s _cell.angle_alpha: is_value False provide_value True value '90.00000' 617s Multiply 11.21 and 1.0 617s _cell.length_a: is_value False provide_value True value '11.520(12)' 617s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 617s Multiply 11.52 and -0.014539825647274367 617s _cell.length_b: is_value False provide_value True value '11.210(11)' 617s _cell.angle_alpha: is_value False provide_value True value '90.00000' 617s Multiply 11.21 and 6.123233995736766e-17 617s _cell.length_c: is_value False provide_value True value '4.920(5)' 617s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 617s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 617s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 617s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 617s Aliases for _cell.vector_b: [] 617s Executing function for _cell.vector_b: 617s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 617s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 617s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 617s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 617s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 617s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 617s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 617s Executing function for _cell.vector_c: 617s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 617s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 617s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 617s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 617s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 617s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 617s Set _cell_volume to derived value 635.2977003095574 617s CIF_CORE3.0.06 is a DDLm dictionary 617s Import mode All applied to following frames 618s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 618s COM_VAL1.4.05 is a DDLm dictionary 618s Import mode All applied to following frames 618s [] 618s Loopable cats:[] 618s Expansion list:{} 618s Expansion cat/obj values: {} 618s Keys for categories{} 618s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 618s TEMPL_ATTR1.4.08 is a DDLm dictionary 618s Import mode All applied to following frames 618s [] 618s Loopable cats:[] 618s Expansion list:{} 618s Expansion cat/obj values: {} 618s Keys for categories{} 618s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 618s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 618s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 618s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 618s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 618s Doing full dictionary initialisation 618s Target id: _cell.reciprocal_orthogonal_matrix 618s Target id: _refln.f_complex 618s Found explicit loop category alias: r for refln 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_type_scat 618s Target id: _refln.b_meas 618s Target id: _atom_sites_cartn_transform.mat_12 618s Target id: _geom_hbond.angle_dha 618s Found explicit loop category alias: a for geom_hbond 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _refln.d_spacing 618s Target id: geom_torsion 618s Syntax error at position 1410, line 6858 token =, value = 618s Surrounding text: .atom_site_label_1 = m1.label 618s .atom_site_label_2 *= m2.label 618s .atom_site_label_3 = m3.label 618s 618s Syntax error in method for geom_torsion; leaving as is 618s ("", 'SyntaxError()') 618s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 618s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 618s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 618s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 618s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 618s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 618s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 618s tok = call_errorfunc(self.errorfunc, errtoken, self) 618s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 618s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 618s r = errorfunc(token) 618s ^^^^^^^^^^^^^^^^ 618s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 618s raise SyntaxError 618s None 618s Target id: geom_angle 618s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 618s dmin = ciffile['_geom.bond_distance_min'] 618s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range1 = range(len(ciffile[__pycitems[0]])) 618s for i in __loop_range1: 618s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 618s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range2 = range(len(ciffile[__pycitems[0]])) 618s for j in __loop_range2: 618s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 618s continue 618s 618s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 618s 618s d1 = numpy.linalg.norm( v1) 618s 618s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 618s continue 618s 618s 618s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 618s 618s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range3 = range(len(ciffile[__pycitems[0]])) 618s __loop_range3 = [a for a in __loop_range3 if a > j] 618s for k in __loop_range3: 618s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 618s continue 618s 618s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 618s 618s d2 = numpy.linalg.norm( v2) 618s 618s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 618s continue 618s 618s 618s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 618s 618s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 618s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 618s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 618s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 618s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 618s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 618s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 618s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 618s 618s 618s 618s 618s 618s 618s 618s 618s Target id: _cell.convert_uij_to_betaij 618s Found explicit loop category alias: c for cell 618s Target id: _cell.orthogonal_matrix 618s Found explicit loop category alias: c for cell 618s Target id: _refln.form_factor_table 618s Found explicit loop category alias: r for refln 618s Target id: _geom_contact.distance 618s Found explicit loop category alias: c for geom_contact 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _cell.vector_b 618s Target id: _geom_bond.distance 618s Found explicit loop category alias: b for geom_bond 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _refln.a_meas 618s Target id: _cell.metric_tensor 618s Found explicit loop category alias: c for cell 618s Target id: _atom_type_scat.dispersion_real 618s Found explicit loop category alias: q for atom_type_scat 618s Target id: _refln.f_squared_meas_su 618s Target id: _cell.vector_c 618s Target id: _cell_measurement_refln.hkl 618s Found explicit loop category alias: c for cell_measurement_refln 618s Target id: _atom_sites_cartn_transform.vector 618s Target id: _refln.hkl 618s Found explicit loop category alias: r for refln 618s Target id: _diffrn_standard_refln.hkl 618s Found explicit loop category alias: d for diffrn_standard_refln 618s Target id: _refln.phase_calc 618s Target id: _space_group.crystal_system 618s Target id: _model_site.fract_xyz 618s Found explicit loop category alias: m for model_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _refln.a_calc 618s Target id: _atom_sites_cartn_transform.mat_31 618s Target id: _atom_sites_cartn_transform.mat_11 618s Target id: _model_site.radius_bond 618s Found explicit loop category alias: m for model_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_type 618s Target id: _diffrn_refln.hkl 618s Found explicit loop category alias: a for diffrn_refln 618s Target id: _space_group_symop.id 618s Target id: _cell.reciprocal_angle_beta 618s Found explicit loop category alias: c for cell 618s Target id: _refine_diff.density_rms 618s Target id: _cell.volume 618s Found explicit loop category alias: c for cell 618s Target id: _atom_sites_fract_transform.vector 618s Found explicit loop category alias: t for atom_sites_fract_transform 618s Target id: _refine_diff.density_max 618s Target id: _refln.f_meas_su 618s Target id: _refln.f_squared_calc 618s Target id: _cell.atomic_mass 618s Target id: _diffrn_reflns.limit_max 618s Found explicit loop category alias: t for diffrn_reflns 618s Target id: _refln.sin_theta_over_lambda 618s Found explicit loop category alias: r for refln 618s Target id: _atom_site_aniso.type_symbol 618s Target id: _model_site.adp_eigen_system 618s Target id: _space_group_symop.r 618s Target id: _cell.reciprocal_length_c 618s Target id: _space_group.multiplicity 618s Target id: _exptl_crystal.colour 618s Target id: _diffrn_reflns.limit_min 618s Found explicit loop category alias: t for diffrn_reflns 618s Target id: _atom_site_aniso.matrix_b 618s Found explicit loop category alias: a for atom_site_aniso 618s Target id: _atom_site.site_symmetry_multiplicity 618s Found explicit loop category alias: a for atom_site 618s Target id: _atom_sites_cartn_transform.mat_13 618s Target id: _refine_ls.r_factor_all 618s Target id: _space_group_symop.t 618s Target id: _reflns.limit_min 618s Found explicit loop category alias: t for reflns 618s Target id: atom_type 618s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 618s typelist = list() 618s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_atom_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range1 = range(len(ciffile[__pycitems[0]])) 618s for __pi1 in __loop_range1: 618s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 618s if type not in typelist: 618s typelist = drel_runtime.aug_append(typelist,type) 618s 618s 618s 618s for type in copy(typelist): 618s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 618s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 618s 618s 618s 618s Target id: _cell.reciprocal_vector_b 618s Found explicit loop category alias: c for cell 618s Target id: _atom_sites_cartn_transform.mat_23 618s Target id: _refln.b_calc 618s Target id: _atom_sites_cartn_transform.mat_22 618s Target id: _reflns_shell.d_res_limits 618s Found explicit loop category alias: s for reflns_shell 618s Target id: _model_site.type_symbol 618s Target id: _cell.convert_uiso_to_uij 618s Found explicit loop category alias: c for cell 618s Target id: _atom_site.cartn_xyz 618s Found explicit loop category alias: a for atom_site 618s Target id: _atom_sites_cartn_transform.mat_21 618s Target id: _cell.reciprocal_metric_tensor 618s Found explicit loop category alias: c for cell 618s Target id: _refine_diff.density_min 618s Target id: _cell.reciprocal_angle_alpha 618s Found explicit loop category alias: c for cell 618s Target id: _exptl_crystal.f_000 618s Target id: _atom_sites_cartn_transform.matrix 618s Target id: _refln.f_meas 618s Target id: _refln.intensity_calc 618s Target id: _atom_type.radius_contact 618s Target id: _geom_hbond.distance_dh 618s Found explicit loop category alias: g for geom_hbond 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_site 618s Target id: _space_group_symop.rt 618s Target id: _display_colour.rgb 618s Found explicit loop category alias: c for display_colour 618s Target id: model_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_type 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_type 618s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 618s atomlist = list() 618s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_atom_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range1 = range(len(ciffile[__pycitems[0]])) 618s for __pi1 in __loop_range1: 618s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 618s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 618s 618s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 618s 618s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 618s 618s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 618s 618s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 618s 618s 618s molelist = list() 618s dmin = ciffile['_geom.bond_distance_min'] 618s m = 0 618s n = 0 618s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 618s if m1!=0: 618s continue 618s 618s m = drel_runtime.aug_add(m,1) 618s 618s n = drel_runtime.aug_add(n,1) 618s 618s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 618s 618s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 618s 618s while True: 618s connect = "no" 618s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 618s if m2!=m: 618s continue 618s 618s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 618s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 618s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_space_group_symop.id'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range2 = range(len(ciffile[__pycitems[0]])) 618s for ns in __loop_range2: 618s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 618s bxyz,tran = Closest( axyz,a2,ciffile) 618s 618s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 618s 618s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 618s 618s if d>dmin and d %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range1 = range(len(ciffile[__pycitems[0]])) 618s for __pi1 in __loop_range1: 618s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 618s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 618s 618s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range2 = range(len(ciffile[__pycitems[0]])) 618s for __pi2 in __loop_range2: 618s if ciffile["_model_site.symop"][__pi2]!='1_555': 618s continue 618s 618s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 618s 618s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 618s 618s label = ciffile["_model_site.label"][__pi2] 618s 618s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_space_group_symop.id'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range3 = range(len(ciffile[__pycitems[0]])) 618s for ns in __loop_range3: 618s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 618s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 618s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 618s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 618s tran = list( StarList([i,j,k])) 618s bxyz = drel_runtime.drel_add(axyz,tran) 618s 618s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 618s 618s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 618s 618s if dradc: 618s continue 618s 618s 618s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 618s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 618s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 618s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 618s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 618s 618s 618s 618s 618s 618s 618s 618s 618s 618s 618s 618s 618s Target id: _atom_type.key 618s Target id: _atom_sites_cartn_transform.mat_32 618s Target id: _atom_type_scat.hi_ang_fox_coeffs 618s Found explicit loop category alias: t for atom_type_scat 618s Target id: geom_bond 618s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 618s dmin = ciffile['_geom.bond_distance_min'] 618s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range1 = range(len(ciffile[__pycitems[0]])) 618s for i in __loop_range1: 618s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 618s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 618s print('names in cat = %s' % repr(__pyallitems)) 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('names in cat -> %s' % repr(__pycitems)) 618s if len(__pycitems)==0: 618s __pydummy = ciffile['_model_site.label'] 618s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 618s print('After category creation, names in cat ->' + repr(__pycitems)) 618s 618s __loop_range2 = range(len(ciffile[__pycitems[0]])) 618s for j in __loop_range2: 618s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 618s continue 618s 618s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 618s 618s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 618s continue 618s 618s 618s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 618s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 618s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 618s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 618s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 618s 618s 618s 618s 618s 618s 618s Target id: _atom_sites_fract_transform.matrix 618s Found explicit loop category alias: a for atom_sites_fract_transform 618s Target id: _exptl_crystal_face.hkl 618s Found explicit loop category alias: f for exptl_crystal_face 618s Target id: _atom_sites_cartn_transform.mat_33 618s Target id: _cell.reciprocal_angle_gamma 618s Found explicit loop category alias: c for cell 618s Target id: _diffrn_orient_matrix.ubij 618s Found explicit loop category alias: o for diffrn_orient_matrix 618s Target id: _cell.reciprocal_vector_c 618s Found explicit loop category alias: c for cell 618s Target id: _diffrn_orient_refln.hkl 618s Found explicit loop category alias: a for diffrn_orient_refln 618s Target id: _atom_type_scat.dispersion_imag 618s Found explicit loop category alias: q for atom_type_scat 618s Target id: _atom_site.type_symbol 618s Target id: _model_site.radius_contact 618s Found explicit loop category alias: m for model_site 618s Found category used as item tag: subscribing 618s Set sub_subject to atom_type 618s Target id: _cell.reciprocal_vector_a 618s Found explicit loop category alias: c for cell 618s Target id: _exptl_crystal.density_diffrn 618s Target id: _cell.reciprocal_length_a 618s Target id: _diffrn_reflns_transf_matrix.tij 618s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 618s Target id: _atom_type.number_in_cell 618s Found explicit loop category alias: t for atom_type 618s Target id: _cell.vector_a 618s Target id: _refln.f_squared_meas 618s Target id: _cell.reciprocal_length_b 618s Target id: _model_site.adp_matrix_beta 618s Found explicit loop category alias: m for model_site 618s Set sub_subject to atom_site 618s Set sub_subject to space_group_symop 618s Target id: _atom_site.fract_xyz 618s Found explicit loop category alias: a for atom_site 618s Target id: _atom_type_scat.cromer_mann_coeffs 618s Found explicit loop category alias: t for atom_type_scat 618s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 618s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 618s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 618s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 618s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 618s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 618s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 618s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 618s def Symop (n,t,ciffile): 618s d = drel_runtime.drel_add(t,5) 618s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 618s 618s 618s return Symop 618s 618s Set sub_subject to space_group_symop 618s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 618s def SymEquiv (c,x,ciffile): 618s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 618s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 618s 618s 618s return SymEquiv 618s 618s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 618s def SymLat (s,ciffile): 618s if s[0]==' ': 618s v = StarList([5,5,5]) 618s 618s else: 618s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 618s 618s SymLat = numpy.subtract(v,5) 618s 618s 618s return SymLat 618s 618s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 618s def AtomType (s,ciffile): 618s m = len( s) 618s n = 1 618s 618s if m>1 and s[1] not in '0123456789': 618s n = 2 618s 618s 618s if m>2 and s[2] in '+-': 618s n = 3 618s 618s 618s if m>3 and s[3] in '+-': 618s n = 4 618s 618s 618s AtomType = s[0:n] 618s 618s 618s return AtomType 618s 618s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 618s def SymKey (s,ciffile): 618s if s=='.': 618s n = 1 618s 618s else: 618s n = int( s[0]) 618s 618s SymKey = n 618s 618s 618s return SymKey 618s 618s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 618s def SeitzFromJones (j,ciffile): 618s joneschrs = "123456xyz/,+- " 618s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 618s 618s axis = 0 618s 618s sign = 1 618s 618s inum = 0 618s 618s for i in range(0,numpy.subtract(len( j),1)+1,1): 618s c = j[i] 618s if c not in joneschrs: 618s print( 'illegal char in symmetry xyz') 618s 618s 618s if c==' ': 618s continue 618s 618s 618s if c==',': 618s axis = drel_runtime.aug_add(axis,1) 618s inum = 0 618s 618s sign = 1 618s 618s 618s elif c=='+': 618s sign = drel_runtime.drel_dot(+1,1) 618s 618s elif c=='-': 618s sign = drel_runtime.drel_dot(-1,1) 618s 618s elif c=='x': 618s s[axis,0] = sign 618s 618s elif c=='y': 618s s[axis,1] = sign 618s 618s elif c=='z': 618s s[axis,2] = sign 618s 618s else: 618s if inum==0: 618s m = int( c) 618s 618s if inum==1 and c!='/': 618s print( 'illegal num in symmetry xyz') 618s 618s 618s if inum==2: 618s n = int( c) 618s if n==5: 618s print( 'illegal translation in symmetry xyz') 618s 618s 618s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 618s 618s sign = 1 618s 618s 618s 618s inum = drel_runtime.aug_add(inum,1) 618s 618s 618s 618s 618s 618s SeitzFromJones = s 618s 618s 618s return SeitzFromJones 618s 618s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 618s def Closest (v,w,ciffile): 618s d = numpy.subtract(v,w) 618s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 618s 618s Closest = list( [drel_runtime.drel_add(v,t),t]) 618s 618s 618s return Closest 618s 618s All recursive calls will set allow_defaults to False 618s Recursion watch: call stack: ['model_site'] 618s Aliases for model_site: [] 618s **Tried pullbacks, obtained for MODEL {} 618s Executing function for model_site: 618s names in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 618s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label'] 618s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 618s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 618s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 618s Executing function for _atom_site.fract_xyz: 618s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 618s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 618s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 618s Function passed variables 0.5505 0.6374 0.1605 618s Function passed variables 0.4009 0.5162 0.229 618s Function passed variables 0.2501 0.5707 0.6014 618s Function passed variables 0.417 0.693 0.4954 618s Function passed variables 0.3145 0.6704 0.6425 618s Function passed variables 0.2789 0.7488 0.8378 618s Function passed variables 0.3417 0.8529 0.8859 618s Function passed variables 0.4445 0.8778 0.7425 618s Function passed variables 0.4797 0.7975 0.5487 618s Function passed variables 0.4549 0.6092 0.2873 618s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x'] 618s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 618s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 618s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 618s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 618s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 618s Aliases for _atom_sites_cartn_transform.matrix: [] 619s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 619s Executing function for _atom_sites_cartn_transform.matrix: 619s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 619s Aliases for _atom_sites_cartn_transform.mat_11: [] 619s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 619s Executing function for _atom_sites_cartn_transform.mat_11: 619s _cell.length_a: is_value False provide_value True value '11.520(12)' 619s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 619s Multiply 11.52 and 0.9998942911478927 619s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 619s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 619s Executing function for _cell.reciprocal_angle_gamma: 619s _cell.angle_alpha: is_value False provide_value True value '90.00000' 619s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 619s Multiply 6.123233995736766e-17 and -0.014539825647274367 619s _cell.angle_gamma: is_value False provide_value True value '90.00000' 619s _cell.angle_alpha: is_value False provide_value True value '90.00000' 619s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 619s Multiply 1.0 and 0.9998942911478927 619s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 619s Multiply 11.518782234023725 and 1.0 619s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 619s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 619s Aliases for _atom_sites_cartn_transform.mat_12: [] 619s Executing function for _atom_sites_cartn_transform.mat_12: 619s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 619s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 619s Aliases for _atom_sites_cartn_transform.mat_13: [] 619s Executing function for _atom_sites_cartn_transform.mat_13: 619s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 619s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 619s Aliases for _atom_sites_cartn_transform.mat_21: [] 619s Executing function for _atom_sites_cartn_transform.mat_21: 619s _cell.length_a: is_value False provide_value True value '11.520(12)' 619s Multiply -1 and 11.52 619s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 619s Multiply -11.52 and 0.9998942911478927 619s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 619s Multiply -11.518782234023725 and -1.6081226496766364e-16 619s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 619s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 619s Aliases for _atom_sites_cartn_transform.mat_22: [] 619s Executing function for _atom_sites_cartn_transform.mat_22: 619s _cell.length_b: is_value False provide_value True value '11.210(11)' 619s _cell.angle_alpha: is_value False provide_value True value '90.00000' 619s Multiply 11.21 and 1.0 619s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 619s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 619s Aliases for _atom_sites_cartn_transform.mat_23: [] 619s Executing function for _atom_sites_cartn_transform.mat_23: 619s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 619s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 619s Aliases for _atom_sites_cartn_transform.mat_31: [] 619s Executing function for _atom_sites_cartn_transform.mat_31: 619s _cell.length_a: is_value False provide_value True value '11.520(12)' 619s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 619s Multiply 11.52 and -0.014539825647274367 619s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 619s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 619s Aliases for _atom_sites_cartn_transform.mat_32: [] 619s Executing function for _atom_sites_cartn_transform.mat_32: 619s _cell.length_b: is_value False provide_value True value '11.210(11)' 619s _cell.angle_alpha: is_value False provide_value True value '90.00000' 619s Multiply 11.21 and 6.123233995736766e-17 619s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 619s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 619s Aliases for _atom_sites_cartn_transform.mat_33: [] 619s Executing function for _atom_sites_cartn_transform.mat_33: 619s _cell.length_c: is_value False provide_value True value '4.920(5)' 619s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 619s Set _atom_sites_cartn_transform.matrix to derived value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and [0.5505, 0.6374, 0.1605] 619s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 619s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 619s Executing function for _atom_site.type_symbol: 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s Function passed variables 'o1' 619s Function passed variables 'o2' 619s Function passed variables 'o3' 619s Function passed variables 'c1' 619s Function passed variables 'c2' 619s Function passed variables 'c3' 619s Function passed variables 'c4' 619s Function passed variables 'c5' 619s Function passed variables 'c6' 619s Function passed variables 'c7' 619s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_xyz'] 619s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 619s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s Keyed packet: ['o', 0, 15.999, 12.0] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 619s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 619s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 619s Derivation of _atom_type.radius_bond failed, None returned 619s Warning: no way of deriving item model_site, allow_defaults is False 619s All recursive calls will set allow_defaults to True 619s Recursion watch: call stack: ['model_site'] 619s Aliases for model_site: [] 619s **Tried pullbacks, obtained for MODEL {} 619s Executing function for model_site: 619s names in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 619s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label'] 619s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 619s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s Keyed packet: ['o', 0, 15.999, 12.0] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 619s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 619s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell'] 619s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 619s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 619s Executing function for _atom_type.radius_contact: 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s Function passed variables 0.74 619s Function passed variables 0.77 619s Function passed variables 0.37 619s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.radius_bond', '_atom_type.atomic_mass', '_atom_type.number_in_cell'] 619s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 619s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 619s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 619s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 619s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 619s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 619s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 619s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 619s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 619s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 619s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 619s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 619s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min'] 619s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 619s **Tried pullbacks, obtained for geom {} 619s Set _geom.bond_distance_min to derived value 0.2 619s :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 619s Removal Warning: [['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 619s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 619s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 619s Set _geom.bond_distance_incr to derived value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.operation_xyz'] 619s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 619s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 619s Aliases for _space_group_symop.r: [] 619s Executing function for _space_group_symop.r: 619s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 619s Aliases for _space_group_symop.seitz_matrix: [] 619s Executing function for _space_group_symop.seitz_matrix: 619s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 619s Function passed variables '+x,+y,+z' 619s Multiply 1 and 1 619s Multiply 1 and 1 619s Multiply 1 and 1 619s Function passed variables '1/2-x,1/2+y,-z' 619s Multiply 1 and 1 619s Multiply -1 and 1 619s Multiply 1 and 1 619s Multiply 1 and 1 619s Multiply -1 and 1 619s Function passed variables '-x,-y,-z' 619s Multiply -1 and 1 619s Multiply -1 and 1 619s Multiply -1 and 1 619s Function passed variables '1/2+x,1/2-y,+z' 619s Multiply 1 and 1 619s Multiply 1 and 1 619s Multiply 1 and 1 619s Multiply -1 and 1 619s Multiply 1 and 1 619s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 619s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 619s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 619s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 619s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 619s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 619s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 619s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 619s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 619s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 619s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 619s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and array([0.5505, 0.6374, 0.1605]) 619s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 619s Aliases for _space_group_symop.t: [] 619s Executing function for _space_group_symop.t: 619s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 619s Function passed variables array([[1., 0., 0., 0.], 619s [0., 1., 0., 0.], 619s [0., 0., 1., 0.], 619s [0., 0., 0., 1.]]) 619s Function passed variables array([[-1. , 0. , 0. , 0.5], 619s [ 0. , 1. , 0. , 0.5], 619s [ 0. , 0. , -1. , 0. ], 619s [ 0. , 0. , 0. , 1. ]]) 619s Function passed variables array([[-1., 0., 0., 0.], 619s [ 0., -1., 0., 0.], 619s [ 0., 0., -1., 0.], 619s [ 0., 0., 0., 1.]]) 619s Function passed variables array([[ 1. , 0. , 0. , 0.5], 619s [ 0. , -1. , 0. , 0.5], 619s [ 0. , 0. , 1. , 0. ], 619s [ 0. , 0. , 0. , 1. ]]) 619s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 619s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 619s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 619s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 619s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 619s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 619s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., 1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[-1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[ 1., 0., 0.], 619s [ 0., -1., 0.], 619s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 619s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 619s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 619s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 619s _geom.bond_distance_incr: is_value True provide_value True value 0.2 619s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 619s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 619s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 619s Multiply array([[1., 0., 0.], 619s [0., 1., 0.], 619s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 619s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 619s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 1] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 620s _geom.bond_distance_incr: is_value True provide_value True value 0.2 620s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 620s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 620s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[1., 0., 0.], 620s [0., 1., 0.], 620s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., 1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[-1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 620s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 620s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 620s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 620s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 620s Multiply array([[ 1., 0., 0.], 620s [ 0., -1., 0.], 620s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 620s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 620s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 621s Removal Warning: [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 2] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 621s Removal Warning: [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 3] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 621s Removal Warning: [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 4] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 621s Removal Warning: [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 5] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 621s Removal Warning: [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 6] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 621s Removal Warning: [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 7] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 621s Removal Warning: [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 8] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 621s Removal Warning: [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 9] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 621s Removal Warning: [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 10] not in [[['o1', '1_555'], array([0.5505, 0.6374, 0.1605]), array([6.34108962, 7.145254 , 0.69745192]), 0.74, 1.99, 0], [['o2', '1_555'], array([0.4009, 0.5162, 0.229 ]), array([4.6178798 , 5.786602 , 1.05952973]), 0.74, 1.99, 0], [['o3', '1_555'], array([0.2501, 0.5707, 0.6014]), array([2.88084744, 6.397547 , 2.91699655]), 0.74, 1.99, 0], [['c1', '1_555'], array([0.417 , 0.693 , 0.4954]), array([4.80333219, 7.76853 , 2.367521 ]), 0.77, 2.02, 0], [['c2', '1_555'], array([0.3145, 0.6704, 0.6425]), array([3.62265701, 7.515184 , 3.10842163]), 0.77, 2.02, 0], [['c3', '1_555'], array([0.2789, 0.7488, 0.8378]), array([3.21258837, 8.394048 , 4.07526059]), 0.77, 2.02, 0], [['c4', '1_555'], array([0.3417, 0.8529, 0.8859]), array([3.93596789, 9.561009 , 4.30139366]), 0.77, 2.02, 0], [['c5', '1_555'], array([0.4445, 0.8778, 0.7425]), array([5.1200987 , 9.840138 , 3.57864679]), 0.77, 2.02, 0], [['c6', '1_555'], array([0.4797, 0.7975, 0.5487]), array([5.52555984, 8.939975 , 2.61925483]), 0.77, 2.02, 0], [['c7', '1_555'], array([0.4549, 0.6092, 0.2873]), array([5.23989404, 6.829132 , 1.3373208 ]), 0.77, 2.02, 0]] 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 621s _geom.bond_distance_incr: is_value True provide_value True value 0.2 621s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 621s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 621s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[1., 0., 0.], 621s [0., 1., 0.], 621s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., 1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[-1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 621s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s Multiply array([[ 1., 0., 0.], 621s [ 0., -1., 0.], 621s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 621s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 621s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 621s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 621s Adding _model_site.label, found pre-existing names: [] 621s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 621s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 621s _model_site.label: is_value False provide_value True value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 621s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label']} 621s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 621s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 621s _model_site.symop: is_value False provide_value True value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 621s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop']} 621s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 621s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 621s _model_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 621s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz']} 621s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.label'] 621s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 621s _model_site.Cartn_xyz: is_value False provide_value True value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 621s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz']} 621s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.cartn_xyz'] 621s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 621s _model_site.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 621s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond']} 621s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz'] 621s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 621s _model_site.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 621s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact']} 621s Adding _model_site.index, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz', '_model_site.radius_contact'] 621s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 621s _model_site.index: is_value True provide_value True value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 621s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index']} 621s Adding _model_site.mole_index, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.label', '_model_site.index', '_model_site.cartn_xyz', '_model_site.radius_contact'] 621s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 621s _model_site.mole_index: is_value True provide_value True value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 621s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.radius_contact'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc'], 9: ['_model_site.label', '_model_site.symop', '_model_site.fract_xyz', '_model_site.cartn_xyz', '_model_site.radius_bond', '_model_site.radius_contact', '_model_site.index', '_model_site.mole_index']} 621s Fixing item order for [] 621s Set model_site to derived value {'_model_site.label': ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'], '_model_site.symop': ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'], '_model_site.fract_xyz': [array([0.5505, 0.6374, 0.1605]), array([0.4549, 0.6092, 0.2873]), array([0.4009, 0.5162, 0.229 ]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.4797, 0.7975, 0.5487]), array([0.2501, 0.5707, 0.6014]), array([0.2789, 0.7488, 0.8378]), array([0.4445, 0.8778, 0.7425]), array([0.3417, 0.8529, 0.8859]), array([0.4009, 0.5162, 0.229 ]), array([0.2501, 0.5707, 0.6014]), array([0.417 , 0.693 , 0.4954]), array([0.3145, 0.6704, 0.6425]), array([0.2789, 0.7488, 0.8378]), array([0.3417, 0.8529, 0.8859]), array([0.4445, 0.8778, 0.7425]), array([0.4797, 0.7975, 0.5487]), array([0.4549, 0.6092, 0.2873])], '_model_site.Cartn_xyz': [array([6.34108962, 7.145254 , 0.69745192]), array([5.23989404, 6.829132 , 1.3373208 ]), array([4.6178798 , 5.786602 , 1.05952973]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([5.52555984, 8.939975 , 2.61925483]), array([2.88084744, 6.397547 , 2.91699655]), array([3.21258837, 8.394048 , 4.07526059]), array([5.1200987 , 9.840138 , 3.57864679]), array([3.93596789, 9.561009 , 4.30139366]), array([4.6178798 , 5.786602 , 1.05952973]), array([2.88084744, 6.397547 , 2.91699655]), array([4.80333219, 7.76853 , 2.367521 ]), array([3.62265701, 7.515184 , 3.10842163]), array([3.21258837, 8.394048 , 4.07526059]), array([3.93596789, 9.561009 , 4.30139366]), array([5.1200987 , 9.840138 , 3.57864679]), array([5.52555984, 8.939975 , 2.61925483]), array([5.23989404, 6.829132 , 1.3373208 ])], '_model_site.radius_bond': [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77], '_model_site.radius_contact': [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02], '_model_site.index': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19], '_model_site.mole_index': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]} 621s **Updated block: 621s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 621s _chemical_formula.weight: is_value False provide_value False value '132.07' 621s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 621s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 621s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 621s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 621s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 621s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 621s _space_group_symop.t: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 621s _cell.length_a: is_value False provide_value False value '11.520(12)' 621s _cell.length_b: is_value False provide_value False value '11.210(11)' 621s _cell.length_c: is_value False provide_value False value '4.920(5)' 621s _cell.angle_alpha: is_value False provide_value False value '90.00000' 621s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 621s _cell.angle_gamma: is_value False provide_value False value '90.00000' 621s _cell.volume: is_value False provide_value False value '635.3' 621s _cell.formula_units_z: is_value False provide_value False value '4' 621s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 621s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 621s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 621s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 621s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 621s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 621s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 621s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 621s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 621s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 621s Turning [0.74, 0.77, 0.37] into string 621s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 621s Turning [1.99, 2.02, 1.62] into string 621s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 621s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 621s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 621s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 621s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 621s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 621s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 621s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 621s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 621s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 621s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 621s _atom_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 621s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 621s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 621s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 621s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 621s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 621s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 621s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 621s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 621s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 621s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 621s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 621s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 621s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 621s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 621s Turning 90.00000000000001 into string 621s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 621s Turning 11.518782234023725 into string 621s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 621s Turning 0.0 into string 621s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 621s Turning 0.0 into string 621s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 621s Turning 1.8523614607226397e-15 into string 621s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 621s Turning 11.21 into string 621s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 621s Turning 0.0 into string 621s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 621s Turning -0.1674987914566007 into string 621s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 621s Turning 6.864145309220915e-16 into string 621s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 621s Turning 4.92 into string 621s _atom_sites_cartn_transform.matrix: is_value False provide_value False value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 621s _geom.bond_distance_min: is_value True provide_value False value 0.2 621s Turning 0.2 into string 621s _geom.bond_distance_incr: is_value True provide_value False value 0.2 621s Turning 0.2 into string 621s _model_site.label: is_value False provide_value False value ['o1', 'c7', 'o2', 'c1', 'c2', 'c6', 'o3', 'c3', 'c5', 'c4', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 621s _model_site.symop: is_value False provide_value False value ['1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555', '1_555'] 621s _model_site.fract_xyz: is_value False provide_value False value [[0.5505, 0.6374, 0.1605], [0.4549, 0.6092, 0.2873], [0.4009, 0.5162, 0.229], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.4797, 0.7975, 0.5487], [0.2501, 0.5707, 0.6014], [0.2789, 0.7488, 0.8378], [0.4445, 0.8778, 0.7425], [0.3417, 0.8529, 0.8859], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 621s _model_site.cartn_xyz: is_value False provide_value False value [[6.34108961983006, 7.145254000000001, 0.6974519153031418], [5.239894038257392, 6.829132000000001, 1.3373207997663927], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [5.525559837661181, 8.939975000000002, 2.619254829738269], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [5.120098703023546, 9.840138000000001, 3.578646787197542], [3.935967889365907, 9.561009, 4.30139366295928], [4.617879797620111, 5.786602000000001, 1.0595297345050492], [2.8808474367293333, 6.397547000000001, 2.916996552256705], [4.803332191587893, 7.768530000000001, 2.367521003962598], [3.6226570126004614, 7.515184000000001, 3.1084216300868994], [3.2125883650692164, 8.394048000000002, 4.075260587062754], [3.935967889365907, 9.561009, 4.30139366295928], [5.120098703023546, 9.840138000000001, 3.578646787197542], [5.525559837661181, 8.939975000000002, 2.619254829738269], [5.239894038257392, 6.829132000000001, 1.3373207997663927]] 621s _model_site.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] 621s Turning [0.74, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.77, 0.77, 0.77, 0.74, 0.74, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77, 0.77] into string 621s _model_site.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] 621s Turning [1.99, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 2.02, 2.02, 2.02, 1.99, 1.99, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02, 2.02] into string 621s _model_site.index: is_value True provide_value False value [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] 621s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 621s _model_site.mole_index: is_value True provide_value False value [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] 621s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 621s 621s _chemical_formula.sum 'C7 H6 O3' 621s _chemical_formula.weight 132.07 621s _space_group.crystal_system monoclinic 621s _space_group.name_H-M_full P_1_21/a_1 621s _space_group.name_Hall -p_2yab 621s loop_ 621s _space_group_symop.operation_xyz 621s _space_group_symop.seitz_matrix 621s _space_group_symop.r 621s _space_group_symop.t 621s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 621s [0.0 1.0 0.0 0.0] 621s [0.0 0.0 1.0 0.0] 621s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 621s [0.0 1.0 0.0] 621s [0.0 0.0 1.0]] [0.0 0.0 0.0] 621s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 621s [0.0 1.0 0.0 0.5] 621s [0.0 0.0 -1.0 0.0] 621s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 621s [0.0 1.0 0.0] 621s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 621s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 621s [0.0 -1.0 0.0 0.0] 621s [0.0 0.0 -1.0 0.0] 621s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 621s [0.0 -1.0 0.0] 621s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 621s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 621s [0.0 -1.0 0.0 0.5] 621s [0.0 0.0 1.0 0.0] 621s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 621s [0.0 -1.0 0.0] 621s [0.0 0.0 1.0]] [0.5 0.5 0.0] 621s _cell.length_a 11.520(12) 621s _cell.length_b 11.210(11) 621s _cell.length_c 4.920(5) 621s _cell.angle_alpha 90.00000 621s _cell.angle_beta 90.8331(5) 621s _cell.angle_gamma 90.00000 621s _cell.volume 635.3 621s _cell.formula_units_Z 4 621s _exptl_crystal.density_diffrn 1.444 621s _exptl_crystal.density_meas 1.234 621s _diffrn_radiation.type 'Cu K\a' 621s loop_ 621s _diffrn_radiation_wavelength.id 621s _diffrn_radiation_wavelength.value 621s lambda1 1.5418 621s loop_ 621s _atom_type.symbol 621s _atom_type.oxidation_number 621s _atom_type.atomic_mass 621s _atom_type.number_in_cell 621s _atom_type.radius_bond 621s _atom_type.radius_contact 621s O 0 15.999 12 0.74 1.99 621s C 0 12.011 28 0.77 2.02 621s H 0 1.008 24 0.37 1.62 621s loop_ 621s _atom_type_scat.symbol 621s _atom_type_scat.dispersion_real 621s _atom_type_scat.dispersion_imag 621s _atom_type_scat.source 621s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 621s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 621s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 621s loop_ 621s _atom_site.label 621s _atom_site.fract_x 621s _atom_site.fract_y 621s _atom_site.fract_z 621s _atom_site.U_iso_or_equiv 621s _atom_site.adp_type 621s _atom_site.occupancy 621s _atom_site.fract_xyz 621s _atom_site.type_symbol 621s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 621s [0.5505 0.6374 0.1605] o 621s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 621s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 621s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 621s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 621s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 621s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 621s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 621s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 621s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 621s loop_ 621s _atom_site_aniso.label 621s _atom_site_aniso.U_11 621s _atom_site_aniso.U_22 621s _atom_site_aniso.U_33 621s _atom_site_aniso.U_12 621s _atom_site_aniso.U_13 621s _atom_site_aniso.U_23 621s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 621s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 621s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 621s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 621s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 621s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 621s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 621s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 621s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 621s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 621s loop_ 621s _refln.index_h 621s _refln.index_k 621s _refln.index_l 621s _refln.F_meas 621s _refln.F_calc 621s 0 0 3 26.557 23.993 621s 0 1 1 33.109 32.058 621s 1 1 1 9.008 6.604 621s _cell.reciprocal_angle_gamma 90.00000000000001 621s _atom_sites_cartn_transform.mat_11 11.518782234023725 621s _atom_sites_cartn_transform.mat_12 0.0 621s _atom_sites_cartn_transform.mat_13 0.0 621s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 621s _atom_sites_cartn_transform.mat_22 11.21 621s _atom_sites_cartn_transform.mat_23 0.0 621s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 621s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 621s _atom_sites_cartn_transform.mat_33 4.92 621s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 621s [1.8523614607226397e-15 11.21 0.0] 621s [-0.1674987914566007 6.864145309220915e-16 621s 4.92]] 621s _geom.bond_distance_min 0.2 621s _geom.bond_distance_incr 0.2 621s loop_ 621s _model_site.label 621s _model_site.symop 621s _model_site.fract_xyz 621s _model_site.Cartn_xyz 621s _model_site.radius_bond 621s _model_site.radius_contact 621s _model_site.index 621s _model_site.mole_index 621s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 621s 7.145254000000001 621s 0.6974519153031418] 0.74 1.99 621s 1 1 621s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 621s 1.3373207997663927] 0.77 2.02 2 1 621s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 621s 1.0595297345050492] 0.74 1.99 3 1 621s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 621s 2.367521003962598] 0.77 2.02 4 1 621s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 621s 3.1084216300868994] 0.77 2.02 5 1 621s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 621s 2.619254829738269] 0.77 2.02 6 1 621s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 621s 2.916996552256705] 0.74 1.99 7 1 621s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 621s 4.075260587062754] 0.77 2.02 8 1 621s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 621s 3.578646787197542] 0.77 2.02 9 1 621s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 621s 4.30139366295928] 0.77 2.02 10 1 621s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 621s 1.0595297345050492] 0.74 1.99 11 2 621s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 621s 2.916996552256705] 0.74 1.99 12 3 621s c1 1_555 [0.417 0.693 0.4954] [4.803332.191587893 7.768530000000001 621s 2.367521003962598] 0.77 2.02 13 4 621s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 621s 3.1084216300868994] 0.77 2.02 14 5 621s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 621s 4.075260587062754] 0.77 2.02 15 6 621s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 621s 4.30139366295928] 0.77 2.02 16 7 621s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 621s 3.578646787197542] 0.77 2.02 17 8 621s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 621s 2.619254829738269] 0.77 2.02 18 9 621s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 623s 1.3373207997663927] 0.77 2.02 19 10 623s CIF_CORE3.0.06 is a DDLm dictionary 623s Import mode All applied to following frames 623s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 623s COM_VAL1.4.05 is a DDLm dictionary 623s Import mode All applied to following frames 623s [] 623s Loopable cats:[] 623s Expansion list:{} 623s Expansion cat/obj values: {} 623s Keys for categories{} 623s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 623s TEMPL_ATTR1.4.08 is a DDLm dictionary 623s Import mode All applied to following frames 623s [] 623s Loopable cats:[] 623s Expansion list:{} 623s Expansion cat/obj values: {} 623s Keys for categories{} 623s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 623s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 623s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 624s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 624s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 624s Doing full dictionary initialisation 624s Target id: _cell.reciprocal_orthogonal_matrix 624s Target id: _refln.f_complex 624s Found explicit loop category alias: r for refln 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_type_scat 624s Target id: _refln.b_meas 624s Target id: _atom_sites_cartn_transform.mat_12 624s Target id: _geom_hbond.angle_dha 624s Found explicit loop category alias: a for geom_hbond 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _refln.d_spacing 624s Target id: geom_torsion 624s Syntax error at position 1410, line 12912 token =, value = 624s Surrounding text: .atom_site_label_1 = m1.label 624s .atom_site_label_2 *= m2.label 624s .atom_site_label_3 = m3.label 624s 624s Syntax error in method for geom_torsion; leaving as is 624s ("", 'SyntaxError()') 624s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 624s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 624s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 624s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 624s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 624s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 624s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 624s tok = call_errorfunc(self.errorfunc, errtoken, self) 624s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 624s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 624s r = errorfunc(token) 624s ^^^^^^^^^^^^^^^^ 624s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 624s raise SyntaxError 624s None 624s Target id: geom_angle 624s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 624s dmin = ciffile['_geom.bond_distance_min'] 624s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range1 = range(len(ciffile[__pycitems[0]])) 624s for i in __loop_range1: 624s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 624s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range2 = range(len(ciffile[__pycitems[0]])) 624s for j in __loop_range2: 624s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 624s continue 624s 624s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 624s 624s d1 = numpy.linalg.norm( v1) 624s 624s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 624s continue 624s 624s 624s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 624s 624s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range3 = range(len(ciffile[__pycitems[0]])) 624s __loop_range3 = [a for a in __loop_range3 if a > j] 624s for k in __loop_range3: 624s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 624s continue 624s 624s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 624s 624s d2 = numpy.linalg.norm( v2) 624s 624s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 624s continue 624s 624s 624s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 624s 624s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 624s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 624s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 624s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 624s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 624s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 624s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 624s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 624s 624s 624s 624s 624s 624s 624s 624s 624s Target id: _cell.convert_uij_to_betaij 624s Found explicit loop category alias: c for cell 624s Target id: _cell.orthogonal_matrix 624s Found explicit loop category alias: c for cell 624s Target id: _refln.form_factor_table 624s Found explicit loop category alias: r for refln 624s Target id: _geom_contact.distance 624s Found explicit loop category alias: c for geom_contact 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _cell.vector_b 624s Target id: _geom_bond.distance 624s Found explicit loop category alias: b for geom_bond 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _refln.a_meas 624s Target id: _cell.metric_tensor 624s Found explicit loop category alias: c for cell 624s Target id: _atom_type_scat.dispersion_real 624s Found explicit loop category alias: q for atom_type_scat 624s Target id: _refln.f_squared_meas_su 624s Target id: _cell.vector_c 624s Target id: _cell_measurement_refln.hkl 624s Found explicit loop category alias: c for cell_measurement_refln 624s Target id: _atom_sites_cartn_transform.vector 624s Target id: _refln.hkl 624s Found explicit loop category alias: r for refln 624s Target id: _diffrn_standard_refln.hkl 624s Found explicit loop category alias: d for diffrn_standard_refln 624s Target id: _refln.phase_calc 624s Target id: _space_group.crystal_system 624s Target id: _model_site.fract_xyz 624s Found explicit loop category alias: m for model_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _refln.a_calc 624s Target id: _atom_sites_cartn_transform.mat_31 624s Target id: _atom_sites_cartn_transform.mat_11 624s Target id: _model_site.radius_bond 624s Found explicit loop category alias: m for model_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_type 624s Target id: _diffrn_refln.hkl 624s Found explicit loop category alias: a for diffrn_refln 624s Target id: _space_group_symop.id 624s Target id: _cell.reciprocal_angle_beta 624s Found explicit loop category alias: c for cell 624s Target id: _refine_diff.density_rms 624s Target id: _cell.volume 624s Found explicit loop category alias: c for cell 624s Target id: _atom_sites_fract_transform.vector 624s Found explicit loop category alias: t for atom_sites_fract_transform 624s Target id: _refine_diff.density_max 624s Target id: _refln.f_meas_su 624s Target id: _refln.f_squared_calc 624s Target id: _cell.atomic_mass 624s Target id: _diffrn_reflns.limit_max 624s Found explicit loop category alias: t for diffrn_reflns 624s Target id: _refln.sin_theta_over_lambda 624s Found explicit loop category alias: r for refln 624s Target id: _atom_site_aniso.type_symbol 624s Target id: _model_site.adp_eigen_system 624s Target id: _space_group_symop.r 624s Target id: _cell.reciprocal_length_c 624s Target id: _space_group.multiplicity 624s Target id: _exptl_crystal.colour 624s Target id: _diffrn_reflns.limit_min 624s Found explicit loop category alias: t for diffrn_reflns 624s Target id: _atom_site_aniso.matrix_b 624s Found explicit loop category alias: a for atom_site_aniso 624s Target id: _atom_site.site_symmetry_multiplicity 624s Found explicit loop category alias: a for atom_site 624s Target id: _atom_sites_cartn_transform.mat_13 624s Target id: _refine_ls.r_factor_all 624s Target id: _space_group_symop.t 624s Target id: _reflns.limit_min 624s Found explicit loop category alias: t for reflns 624s Target id: atom_type 624s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 624s typelist = list() 624s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_atom_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range1 = range(len(ciffile[__pycitems[0]])) 624s for __pi1 in __loop_range1: 624s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 624s if type not in typelist: 624s typelist = drel_runtime.aug_append(typelist,type) 624s 624s 624s 624s for type in copy(typelist): 624s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 624s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 624s 624s 624s 624s Target id: _cell.reciprocal_vector_b 624s Found explicit loop category alias: c for cell 624s Target id: _atom_sites_cartn_transform.mat_23 624s Target id: _refln.b_calc 624s Target id: _atom_sites_cartn_transform.mat_22 624s Target id: _reflns_shell.d_res_limits 624s Found explicit loop category alias: s for reflns_shell 624s Target id: _model_site.type_symbol 624s Target id: _cell.convert_uiso_to_uij 624s Found explicit loop category alias: c for cell 624s Target id: _atom_site.cartn_xyz 624s Found explicit loop category alias: a for atom_site 624s Target id: _atom_sites_cartn_transform.mat_21 624s Target id: _cell.reciprocal_metric_tensor 624s Found explicit loop category alias: c for cell 624s Target id: _refine_diff.density_min 624s Target id: _cell.reciprocal_angle_alpha 624s Found explicit loop category alias: c for cell 624s Target id: _exptl_crystal.f_000 624s Target id: _atom_sites_cartn_transform.matrix 624s Target id: _refln.f_meas 624s Target id: _refln.intensity_calc 624s Target id: _atom_type.radius_contact 624s Target id: _geom_hbond.distance_dh 624s Found explicit loop category alias: g for geom_hbond 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_site 624s Target id: _space_group_symop.rt 624s Target id: _display_colour.rgb 624s Found explicit loop category alias: c for display_colour 624s Target id: model_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_type 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_type 624s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 624s atomlist = list() 624s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_atom_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range1 = range(len(ciffile[__pycitems[0]])) 624s for __pi1 in __loop_range1: 624s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 624s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 624s 624s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 624s 624s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 624s 624s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 624s 624s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 624s 624s 624s molelist = list() 624s dmin = ciffile['_geom.bond_distance_min'] 624s m = 0 624s n = 0 624s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 624s if m1!=0: 624s continue 624s 624s m = drel_runtime.aug_add(m,1) 624s 624s n = drel_runtime.aug_add(n,1) 624s 624s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 624s 624s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 624s 624s while True: 624s connect = "no" 624s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 624s if m2!=m: 624s continue 624s 624s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 624s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 624s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_space_group_symop.id'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range2 = range(len(ciffile[__pycitems[0]])) 624s for ns in __loop_range2: 624s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 624s bxyz,tran = Closest( axyz,a2,ciffile) 624s 624s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 624s 624s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 624s 624s if d>dmin and d %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range1 = range(len(ciffile[__pycitems[0]])) 624s for __pi1 in __loop_range1: 624s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 624s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 624s 624s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range2 = range(len(ciffile[__pycitems[0]])) 624s for __pi2 in __loop_range2: 624s if ciffile["_model_site.symop"][__pi2]!='1_555': 624s continue 624s 624s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 624s 624s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 624s 624s label = ciffile["_model_site.label"][__pi2] 624s 624s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_space_group_symop.id'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range3 = range(len(ciffile[__pycitems[0]])) 624s for ns in __loop_range3: 624s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 624s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 624s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 624s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 624s tran = list( StarList([i,j,k])) 624s bxyz = drel_runtime.drel_add(axyz,tran) 624s 624s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 624s 624s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 624s 624s if dradc: 624s continue 624s 624s 624s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 624s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 624s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 624s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 624s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 624s 624s 624s 624s 624s 624s 624s 624s 624s 624s 624s 624s 624s Target id: _atom_type.key 624s Target id: _atom_sites_cartn_transform.mat_32 624s Target id: _atom_type_scat.hi_ang_fox_coeffs 624s Found explicit loop category alias: t for atom_type_scat 624s Target id: geom_bond 624s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 624s dmin = ciffile['_geom.bond_distance_min'] 624s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range1 = range(len(ciffile[__pycitems[0]])) 624s for i in __loop_range1: 624s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 624s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 624s print('names in cat = %s' % repr(__pyallitems)) 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('names in cat -> %s' % repr(__pycitems)) 624s if len(__pycitems)==0: 624s __pydummy = ciffile['_model_site.label'] 624s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 624s print('After category creation, names in cat ->' + repr(__pycitems)) 624s 624s __loop_range2 = range(len(ciffile[__pycitems[0]])) 624s for j in __loop_range2: 624s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 624s continue 624s 624s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 624s 624s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 624s continue 624s 624s 624s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 624s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 624s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 624s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 624s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 624s 624s 624s 624s 624s 624s 624s Target id: _atom_sites_fract_transform.matrix 624s Found explicit loop category alias: a for atom_sites_fract_transform 624s Target id: _exptl_crystal_face.hkl 624s Found explicit loop category alias: f for exptl_crystal_face 624s Target id: _atom_sites_cartn_transform.mat_33 624s Target id: _cell.reciprocal_angle_gamma 624s Found explicit loop category alias: c for cell 624s Target id: _diffrn_orient_matrix.ubij 624s Found explicit loop category alias: o for diffrn_orient_matrix 624s Target id: _cell.reciprocal_vector_c 624s Found explicit loop category alias: c for cell 624s Target id: _diffrn_orient_refln.hkl 624s Found explicit loop category alias: a for diffrn_orient_refln 624s Target id: _atom_type_scat.dispersion_imag 624s Found explicit loop category alias: q for atom_type_scat 624s Target id: _atom_site.type_symbol 624s Target id: _model_site.radius_contact 624s Found explicit loop category alias: m for model_site 624s Found category used as item tag: subscribing 624s Set sub_subject to atom_type 624s Target id: _cell.reciprocal_vector_a 624s Found explicit loop category alias: c for cell 624s Target id: _exptl_crystal.density_diffrn 624s Target id: _cell.reciprocal_length_a 624s Target id: _diffrn_reflns_transf_matrix.tij 624s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 624s Target id: _atom_type.number_in_cell 624s Found explicit loop category alias: t for atom_type 624s Target id: _cell.vector_a 624s Target id: _refln.f_squared_meas 624s Target id: _cell.reciprocal_length_b 624s Target id: _model_site.adp_matrix_beta 624s Found explicit loop category alias: m for model_site 624s Set sub_subject to atom_site 624s Set sub_subject to space_group_symop 624s Target id: _atom_site.fract_xyz 624s Found explicit loop category alias: a for atom_site 624s Target id: _atom_type_scat.cromer_mann_coeffs 624s Found explicit loop category alias: t for atom_type_scat 624s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 624s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 624s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 624s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 624s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 624s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 624s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 624s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 624s def Symop (n,t,ciffile): 624s d = drel_runtime.drel_add(t,5) 624s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 624s 624s 624s return Symop 624s 624s Set sub_subject to space_group_symop 624s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 624s def SymEquiv (c,x,ciffile): 624s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 624s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 624s 624s 624s return SymEquiv 624s 624s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 624s def SymLat (s,ciffile): 624s if s[0]==' ': 624s v = StarList([5,5,5]) 624s 624s else: 624s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 624s 624s SymLat = numpy.subtract(v,5) 624s 624s 624s return SymLat 624s 624s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 624s def AtomType (s,ciffile): 624s m = len( s) 624s n = 1 624s 624s if m>1 and s[1] not in '0123456789': 624s n = 2 624s 624s 624s if m>2 and s[2] in '+-': 624s n = 3 624s 624s 624s if m>3 and s[3] in '+-': 624s n = 4 624s 624s 624s AtomType = s[0:n] 624s 624s 624s return AtomType 624s 624s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 624s def SymKey (s,ciffile): 624s if s=='.': 624s n = 1 624s 624s else: 624s n = int( s[0]) 624s 624s SymKey = n 624s 624s 624s return SymKey 624s 624s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 626s .def SeitzFromJones (j,ciffile): 626s joneschrs = "123456xyz/,+- " 626s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 626s 626s axis = 0 626s 626s sign = 1 626s 626s inum = 0 626s 626s for i in range(0,numpy.subtract(len( j),1)+1,1): 626s c = j[i] 626s if c not in joneschrs: 626s print( 'illegal char in symmetry xyz') 626s 626s 626s if c==' ': 626s continue 626s 626s 626s if c==',': 626s axis = drel_runtime.aug_add(axis,1) 626s inum = 0 626s 626s sign = 1 626s 626s 626s elif c=='+': 626s sign = drel_runtime.drel_dot(+1,1) 626s 626s elif c=='-': 626s sign = drel_runtime.drel_dot(-1,1) 626s 626s elif c=='x': 626s s[axis,0] = sign 626s 626s elif c=='y': 626s s[axis,1] = sign 626s 626s elif c=='z': 626s s[axis,2] = sign 626s 626s else: 626s if inum==0: 626s m = int( c) 626s 626s if inum==1 and c!='/': 626s print( 'illegal num in symmetry xyz') 626s 626s 626s if inum==2: 626s n = int( c) 626s if n==5: 626s print( 'illegal translation in symmetry xyz') 626s 626s 626s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 626s 626s sign = 1 626s 626s 626s 626s inum = drel_runtime.aug_add(inum,1) 626s 626s 626s 626s 626s 626s SeitzFromJones = s 626s 626s 626s return SeitzFromJones 626s 626s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 626s def Closest (v,w,ciffile): 626s d = numpy.subtract(v,w) 626s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 626s 626s Closest = list( [drel_runtime.drel_add(v,t),t]) 626s 626s 626s return Closest 626s 626s _cell.volume: is_value False provide_value False value '635.3' 626s All recursive calls will set allow_defaults to False 626s Recursion watch: call stack: ['_cell.volume'] 626s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 626s Executing function for _cell.volume: 626s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 626s Aliases for _cell.vector_a: [] 626s Executing function for _cell.vector_a: 626s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 626s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 626s Executing function for _cell.orthogonal_matrix: 626s _cell.length_a: is_value False provide_value True value '11.520(12)' 626s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 626s Multiply 11.52 and 0.9998942911478927 626s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 626s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 626s Executing function for _cell.reciprocal_angle_gamma: 626s _cell.angle_alpha: is_value False provide_value True value '90.00000' 626s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 626s Multiply 6.123233995736766e-17 and -0.014539825647274367 626s _cell.angle_gamma: is_value False provide_value True value '90.00000' 626s _cell.angle_alpha: is_value False provide_value True value '90.00000' 626s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 626s Multiply 1.0 and 0.9998942911478927 626s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 626s Multiply 11.518782234023725 and 1.0 626s _cell.length_a: is_value False provide_value True value '11.520(12)' 626s Multiply -1 and 11.52 626s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 626s Multiply -11.52 and 0.9998942911478927 626s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 626s Multiply -11.518782234023725 and -1.6081226496766364e-16 626s _cell.length_b: is_value False provide_value True value '11.210(11)' 626s _cell.angle_alpha: is_value False provide_value True value '90.00000' 626s Multiply 11.21 and 1.0 626s _cell.length_a: is_value False provide_value True value '11.520(12)' 626s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 626s Multiply 11.52 and -0.014539825647274367 626s _cell.length_b: is_value False provide_value True value '11.210(11)' 626s _cell.angle_alpha: is_value False provide_value True value '90.00000' 626s Multiply 11.21 and 6.123233995736766e-17 626s _cell.length_c: is_value False provide_value True value '4.920(5)' 626s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 626s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 626s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 626s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 626s Aliases for _cell.vector_b: [] 626s Executing function for _cell.vector_b: 626s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 626s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 626s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 626s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 626s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 626s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 626s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 626s Executing function for _cell.vector_c: 626s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 626s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 626s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 626s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 626s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 626s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 626s Set _cell.volume to derived value 635.2977003095574 626s Result: 635.2977003095574 Target: '635.3' 626s CIF_CORE3.0.06 is a DDLm dictionary 626s Import mode All applied to following frames 627s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 627s COM_VAL1.4.05 is a DDLm dictionary 627s Import mode All applied to following frames 627s [] 627s Loopable cats:[] 627s Expansion list:{} 627s Expansion cat/obj values: {} 627s Keys for categories{} 627s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 627s TEMPL_ATTR1.4.08 is a DDLm dictionary 627s Import mode All applied to following frames 627s [] 627s Loopable cats:[] 627s Expansion list:{} 627s Expansion cat/obj values: {} 627s Keys for categories{} 627s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 627s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 627s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 627s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 627s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 627s Doing full dictionary initialisation 627s Target id: _cell.reciprocal_orthogonal_matrix 627s Target id: _refln.f_complex 627s Found explicit loop category alias: r for refln 627s Found category used as item tag: subscribing 627s Set sub_subject to atom_type_scat 627s Target id: _refln.b_meas 627s Target id: _atom_sites_cartn_transform.mat_12 627s Target id: _geom_hbond.angle_dha 627s Found explicit loop category alias: a for geom_hbond 627s Found category used as item tag: subscribing 627s Set sub_subject to atom_site 627s Target id: _refln.d_spacing 627s Target id: geom_torsion 627s Syntax error at position 1410, line 18966 token =, value = 627s Surrounding text: .atom_site_label_1 = m1.label 627s .atom_site_label_2 *= m2.label 627s .atom_site_label_3 = m3.label 627s 627s Syntax error in method for geom_torsion; leaving as is 627s ("", 'SyntaxError()') 627s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 627s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 627s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 627s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 627s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 627s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 627s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 627s tok = call_errorfunc(self.errorfunc, errtoken, self) 627s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 627s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 627s r = errorfunc(token) 627s ^^^^^^^^^^^^^^^^ 627s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 627s raise SyntaxError 627s None 627s Target id: geom_angle 627s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 627s dmin = ciffile['_geom.bond_distance_min'] 627s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 627s print('names in cat = %s' % repr(__pyallitems)) 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('names in cat -> %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_model_site.label'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range1 = range(len(ciffile[__pycitems[0]])) 627s for i in __loop_range1: 627s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 627s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 627s print('names in cat = %s' % repr(__pyallitems)) 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('names in cat -> %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_model_site.label'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range2 = range(len(ciffile[__pycitems[0]])) 627s for j in __loop_range2: 627s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 627s continue 627s 627s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 627s 627s d1 = numpy.linalg.norm( v1) 627s 627s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 627s continue 627s 627s 627s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 627s 627s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 627s print('names in cat = %s' % repr(__pyallitems)) 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('names in cat -> %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_model_site.label'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range3 = range(len(ciffile[__pycitems[0]])) 627s __loop_range3 = [a for a in __loop_range3 if a > j] 627s for k in __loop_range3: 627s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 627s continue 627s 627s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 627s 627s d2 = numpy.linalg.norm( v2) 627s 627s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 627s continue 627s 627s 627s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 627s 627s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 627s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 627s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 627s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 627s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 627s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 627s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 627s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 627s 627s 627s 627s 627s 627s 627s 627s 627s Target id: _cell.convert_uij_to_betaij 627s Found explicit loop category alias: c for cell 627s Target id: _cell.orthogonal_matrix 627s Found explicit loop category alias: c for cell 627s Target id: _refln.form_factor_table 627s Found explicit loop category alias: r for refln 627s Target id: _geom_contact.distance 627s Found explicit loop category alias: c for geom_contact 627s Found category used as item tag: subscribing 627s Set sub_subject to atom_site 627s Target id: _cell.vector_b 627s Target id: _geom_bond.distance 627s Found explicit loop category alias: b for geom_bond 627s Found category used as item tag: subscribing 627s Set sub_subject to atom_site 627s Target id: _refln.a_meas 627s Target id: _cell.metric_tensor 627s Found explicit loop category alias: c for cell 627s Target id: _atom_type_scat.dispersion_real 627s Found explicit loop category alias: q for atom_type_scat 627s Target id: _refln.f_squared_meas_su 627s Target id: _cell.vector_c 627s Target id: _cell_measurement_refln.hkl 627s Found explicit loop category alias: c for cell_measurement_refln 627s Target id: _atom_sites_cartn_transform.vector 627s Target id: _refln.hkl 627s Found explicit loop category alias: r for refln 627s Target id: _diffrn_standard_refln.hkl 627s Found explicit loop category alias: d for diffrn_standard_refln 627s Target id: _refln.phase_calc 627s Target id: _space_group.crystal_system 627s Target id: _model_site.fract_xyz 627s Found explicit loop category alias: m for model_site 627s Found category used as item tag: subscribing 627s Set sub_subject to atom_site 627s Target id: _refln.a_calc 627s Target id: _atom_sites_cartn_transform.mat_31 627s Target id: _atom_sites_cartn_transform.mat_11 627s Target id: _model_site.radius_bond 627s Found explicit loop category alias: m for model_site 627s Found category used as item tag: subscribing 627s Set sub_subject to atom_type 627s Target id: _diffrn_refln.hkl 627s Found explicit loop category alias: a for diffrn_refln 627s Target id: _space_group_symop.id 627s Target id: _cell.reciprocal_angle_beta 627s Found explicit loop category alias: c for cell 627s Target id: _refine_diff.density_rms 627s Target id: _cell.volume 627s Found explicit loop category alias: c for cell 627s Target id: _atom_sites_fract_transform.vector 627s Found explicit loop category alias: t for atom_sites_fract_transform 627s Target id: _refine_diff.density_max 627s Target id: _refln.f_meas_su 627s Target id: _refln.f_squared_calc 627s Target id: _cell.atomic_mass 627s Target id: _diffrn_reflns.limit_max 627s Found explicit loop category alias: t for diffrn_reflns 627s Target id: _refln.sin_theta_over_lambda 627s Found explicit loop category alias: r for refln 627s Target id: _atom_site_aniso.type_symbol 627s Target id: _model_site.adp_eigen_system 627s Target id: _space_group_symop.r 627s Target id: _cell.reciprocal_length_c 627s Target id: _space_group.multiplicity 627s Target id: _exptl_crystal.colour 627s Target id: _diffrn_reflns.limit_min 627s Found explicit loop category alias: t for diffrn_reflns 627s Target id: _atom_site_aniso.matrix_b 627s Found explicit loop category alias: a for atom_site_aniso 627s Target id: _atom_site.site_symmetry_multiplicity 627s Found explicit loop category alias: a for atom_site 627s Target id: _atom_sites_cartn_transform.mat_13 627s Target id: _refine_ls.r_factor_all 627s Target id: _space_group_symop.t 627s Target id: _reflns.limit_min 627s Found explicit loop category alias: t for reflns 627s Target id: atom_type 627s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 627s typelist = list() 627s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 627s print('names in cat = %s' % repr(__pyallitems)) 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('names in cat -> %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_atom_site.label'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range1 = range(len(ciffile[__pycitems[0]])) 627s for __pi1 in __loop_range1: 627s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 627s if type not in typelist: 627s typelist = drel_runtime.aug_append(typelist,type) 627s 627s 627s 627s for type in copy(typelist): 627s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 627s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 627s 627s 627s 627s Target id: _cell.reciprocal_vector_b 627s Found explicit loop category alias: c for cell 627s Target id: _atom_sites_cartn_transform.mat_23 627s Target id: _refln.b_calc 627s Target id: _atom_sites_cartn_transform.mat_22 627s Target id: _reflns_shell.d_res_limits 627s Found explicit loop category alias: s for reflns_shell 627s Target id: _model_site.type_symbol 627s Target id: _cell.convert_uiso_to_uij 627s Found explicit loop category alias: c for cell 627s Target id: _atom_site.cartn_xyz 627s Found explicit loop category alias: a for atom_site 627s Target id: _atom_sites_cartn_transform.mat_21 627s Target id: _cell.reciprocal_metric_tensor 627s Found explicit loop category alias: c for cell 627s Target id: _refine_diff.density_min 627s Target id: _cell.reciprocal_angle_alpha 627s Found explicit loop category alias: c for cell 627s Target id: _exptl_crystal.f_000 627s Target id: _atom_sites_cartn_transform.matrix 627s Target id: _refln.f_meas 627s Target id: _refln.intensity_calc 627s Target id: _atom_type.radius_contact 627s Target id: _geom_hbond.distance_dh 627s Found explicit loop category alias: g for geom_hbond 627s Found category used as item tag: subscribing 627s Set sub_subject to atom_site 627s Found category used as item tag: subscribing 627s Set sub_subject to atom_site 627s Target id: _space_group_symop.rt 627s Target id: _display_colour.rgb 627s Found explicit loop category alias: c for display_colour 627s Target id: model_site 627s Found category used as item tag: subscribing 627s Set sub_subject to atom_type 627s Found category used as item tag: subscribing 627s Set sub_subject to atom_type 627s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 627s atomlist = list() 627s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 627s print('names in cat = %s' % repr(__pyallitems)) 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('names in cat -> %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_atom_site.label'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range1 = range(len(ciffile[__pycitems[0]])) 627s for __pi1 in __loop_range1: 627s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 627s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 627s 627s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 627s 627s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 627s 627s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 627s 627s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 627s 627s 627s molelist = list() 627s dmin = ciffile['_geom.bond_distance_min'] 627s m = 0 627s n = 0 627s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 627s if m1!=0: 627s continue 627s 627s m = drel_runtime.aug_add(m,1) 627s 627s n = drel_runtime.aug_add(n,1) 627s 627s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 627s 627s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 627s 627s while True: 627s connect = "no" 627s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 627s if m2!=m: 627s continue 627s 627s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 627s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 627s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 627s print('names in cat = %s' % repr(__pyallitems)) 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('names in cat -> %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_space_group_symop.id'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range2 = range(len(ciffile[__pycitems[0]])) 627s for ns in __loop_range2: 627s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 627s bxyz,tran = Closest( axyz,a2,ciffile) 627s 627s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 627s 627s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 627s 627s if d>dmin and d %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_model_site.label'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range1 = range(len(ciffile[__pycitems[0]])) 627s for __pi1 in __loop_range1: 627s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 627s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 627s 627s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 627s print('names in cat = %s' % repr(__pyallitems)) 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('names in cat -> %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_model_site.label'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range2 = range(len(ciffile[__pycitems[0]])) 627s for __pi2 in __loop_range2: 627s if ciffile["_model_site.symop"][__pi2]!='1_555': 627s continue 627s 627s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 627s 627s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 627s 627s label = ciffile["_model_site.label"][__pi2] 627s 627s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 627s print('names in cat = %s' % repr(__pyallitems)) 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('names in cat -> %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_space_group_symop.id'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range3 = range(len(ciffile[__pycitems[0]])) 627s for ns in __loop_range3: 627s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 627s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 627s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 627s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 627s tran = list( StarList([i,j,k])) 627s bxyz = drel_runtime.drel_add(axyz,tran) 627s 627s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 627s 627s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 627s 627s if dradc: 627s continue 627s 627s 627s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 627s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 627s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 627s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 627s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 627s 627s 627s 627s 627s 627s 627s 627s 627s 627s 627s 627s 627s Target id: _atom_type.key 627s Target id: _atom_sites_cartn_transform.mat_32 627s Target id: _atom_type_scat.hi_ang_fox_coeffs 627s Found explicit loop category alias: t for atom_type_scat 627s Target id: geom_bond 627s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 627s dmin = ciffile['_geom.bond_distance_min'] 627s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 627s print('names in cat = %s' % repr(__pyallitems)) 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('names in cat -> %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_model_site.label'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range1 = range(len(ciffile[__pycitems[0]])) 627s for i in __loop_range1: 627s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 627s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 627s print('names in cat = %s' % repr(__pyallitems)) 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('names in cat -> %s' % repr(__pycitems)) 627s if len(__pycitems)==0: 627s __pydummy = ciffile['_model_site.label'] 627s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 627s print('After category creation, names in cat ->' + repr(__pycitems)) 627s 627s __loop_range2 = range(len(ciffile[__pycitems[0]])) 627s for j in __loop_range2: 627s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 627s continue 627s 627s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 627s 627s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 627s continue 627s 627s 627s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 627s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 627s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 627s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 627s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 627s 627s 627s 627s 627s 627s 628s Target id: _atom_sites_fract_transform.matrix 628s Found explicit loop category alias: a for atom_sites_fract_transform 628s Target id: _exptl_crystal_face.hkl 628s Found explicit loop category alias: f for exptl_crystal_face 628s Target id: _atom_sites_cartn_transform.mat_33 628s Target id: _cell.reciprocal_angle_gamma 628s Found explicit loop category alias: c for cell 628s Target id: _diffrn_orient_matrix.ubij 628s Found explicit loop category alias: o for diffrn_orient_matrix 628s Target id: _cell.reciprocal_vector_c 628s Found explicit loop category alias: c for cell 628s Target id: _diffrn_orient_refln.hkl 628s Found explicit loop category alias: a for diffrn_orient_refln 628s Target id: _atom_type_scat.dispersion_imag 628s Found explicit loop category alias: q for atom_type_scat 628s Target id: _atom_site.type_symbol 628s Target id: _model_site.radius_contact 628s Found explicit loop category alias: m for model_site 628s Found category used as item tag: subscribing 628s Set sub_subject to atom_type 628s Target id: _cell.reciprocal_vector_a 628s Found explicit loop category alias: c for cell 628s Target id: _exptl_crystal.density_diffrn 628s Target id: _cell.reciprocal_length_a 628s Target id: _diffrn_reflns_transf_matrix.tij 628s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 628s Target id: _atom_type.number_in_cell 628s Found explicit loop category alias: t for atom_type 628s Target id: _cell.vector_a 628s Target id: _refln.f_squared_meas 628s Target id: _cell.reciprocal_length_b 628s Target id: _model_site.adp_matrix_beta 628s Found explicit loop category alias: m for model_site 628s Set sub_subject to atom_site 628s Set sub_subject to space_group_symop 628s Target id: _atom_site.fract_xyz 628s Found explicit loop category alias: a for atom_site 628s Target id: _atom_type_scat.cromer_mann_coeffs 628s Found explicit loop category alias: t for atom_type_scat 628s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 628s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 628s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 628s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 628s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 628s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 628s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 628s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 628s def Symop (n,t,ciffile): 628s d = drel_runtime.drel_add(t,5) 628s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 628s 628s 628s return Symop 628s 628s Set sub_subject to space_group_symop 628s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 628s def SymEquiv (c,x,ciffile): 628s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 628s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 628s 628s 628s return SymEquiv 628s 628s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 628s def SymLat (s,ciffile): 628s if s[0]==' ': 628s v = StarList([5,5,5]) 628s 628s else: 628s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 628s 628s SymLat = numpy.subtract(v,5) 628s 628s 628s return SymLat 628s 628s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 628s def AtomType (s,ciffile): 628s m = len( s) 628s n = 1 628s 628s if m>1 and s[1] not in '0123456789': 628s n = 2 628s 628s 628s if m>2 and s[2] in '+-': 628s n = 3 628s 628s 628s if m>3 and s[3] in '+-': 628s n = 4 628s 628s 628s AtomType = s[0:n] 628s 628s 628s return AtomType 628s 628s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 628s def SymKey (s,ciffile): 628s if s=='.': 628s n = 1 628s 628s else: 628s n = int( s[0]) 628s 628s SymKey = n 628s 628s 628s return SymKey 628s 628s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 629s .def SeitzFromJones (j,ciffile): 629s joneschrs = "123456xyz/,+- " 629s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 629s 629s axis = 0 629s 629s sign = 1 629s 629s inum = 0 629s 629s for i in range(0,numpy.subtract(len( j),1)+1,1): 629s c = j[i] 629s if c not in joneschrs: 629s print( 'illegal char in symmetry xyz') 629s 629s 629s if c==' ': 629s continue 629s 629s 629s if c==',': 629s axis = drel_runtime.aug_add(axis,1) 629s inum = 0 629s 629s sign = 1 629s 629s 629s elif c=='+': 629s sign = drel_runtime.drel_dot(+1,1) 629s 629s elif c=='-': 629s sign = drel_runtime.drel_dot(-1,1) 629s 629s elif c=='x': 629s s[axis,0] = sign 629s 629s elif c=='y': 629s s[axis,1] = sign 629s 629s elif c=='z': 629s s[axis,2] = sign 629s 629s else: 629s if inum==0: 629s m = int( c) 629s 629s if inum==1 and c!='/': 629s print( 'illegal num in symmetry xyz') 629s 629s 629s if inum==2: 629s n = int( c) 629s if n==5: 629s print( 'illegal translation in symmetry xyz') 629s 629s 629s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 629s 629s sign = 1 629s 629s 629s 629s inum = drel_runtime.aug_add(inum,1) 629s 629s 629s 629s 629s 629s SeitzFromJones = s 629s 629s 629s return SeitzFromJones 629s 629s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 629s def Closest (v,w,ciffile): 629s d = numpy.subtract(v,w) 629s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 629s 629s Closest = list( [drel_runtime.drel_add(v,t),t]) 629s 629s 629s return Closest 629s 629s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 629s All recursive calls will set allow_defaults to False 629s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 629s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 629s Executing function for _exptl_crystal.density_diffrn: 629s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 629s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 629s Executing function for _cell.atomic_mass: 629s names in cat = {'_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.electron_count', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.display_colour', '_atom_type.radius_contact', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.key', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu'} 629s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type.oxidation_number'] 629s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 629s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 629s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 629s Multiply 12.0 and 15.999 629s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 629s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 629s Multiply 28.0 and 12.011 629s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 629s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 629s Multiply 24.0 and 1.008 629s Set _cell.atomic_mass to derived value 552.488 629s Multiply 1.6605 and 552.488 629s _cell.volume: is_value False provide_value True value '635.3' 629s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 629s Result: 1.4440521391468601 Target: '1.444' 629s CIF_CORE3.0.06 is a DDLm dictionary 629s Import mode All applied to following frames 630s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 630s COM_VAL1.4.05 is a DDLm dictionary 630s Import mode All applied to following frames 630s [] 630s Loopable cats:[] 630s Expansion list:{} 630s Expansion cat/obj values: {} 630s Keys for categories{} 630s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 630s TEMPL_ATTR1.4.08 is a DDLm dictionary 630s Import mode All applied to following frames 630s [] 630s Loopable cats:[] 630s Expansion list:{} 630s Expansion cat/obj values: {} 630s Keys for categories{} 630s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 630s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 630s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 631s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 631s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 631s Doing full dictionary initialisation 631s Target id: _cell.reciprocal_orthogonal_matrix 631s Target id: _refln.f_complex 631s Found explicit loop category alias: r for refln 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_type_scat 631s Target id: _refln.b_meas 631s Target id: _atom_sites_cartn_transform.mat_12 631s Target id: _geom_hbond.angle_dha 631s Found explicit loop category alias: a for geom_hbond 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_site 631s Target id: _refln.d_spacing 631s Target id: geom_torsion 631s Syntax error at position 1410, line 25020 token =, value = 631s Surrounding text: .atom_site_label_1 = m1.label 631s .atom_site_label_2 *= m2.label 631s .atom_site_label_3 = m3.label 631s 631s Syntax error in method for geom_torsion; leaving as is 631s ("", 'SyntaxError()') 631s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 631s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 631s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 631s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 631s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 631s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 631s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 631s tok = call_errorfunc(self.errorfunc, errtoken, self) 631s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 631s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 631s r = errorfunc(token) 631s ^^^^^^^^^^^^^^^^ 631s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 631s raise SyntaxError 631s None 631s Target id: geom_angle 631s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 631s dmin = ciffile['_geom.bond_distance_min'] 631s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 631s print('names in cat = %s' % repr(__pyallitems)) 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('names in cat -> %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_model_site.label'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range1 = range(len(ciffile[__pycitems[0]])) 631s for i in __loop_range1: 631s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 631s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 631s print('names in cat = %s' % repr(__pyallitems)) 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('names in cat -> %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_model_site.label'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range2 = range(len(ciffile[__pycitems[0]])) 631s for j in __loop_range2: 631s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 631s continue 631s 631s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 631s 631s d1 = numpy.linalg.norm( v1) 631s 631s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 631s continue 631s 631s 631s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 631s 631s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 631s print('names in cat = %s' % repr(__pyallitems)) 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('names in cat -> %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_model_site.label'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range3 = range(len(ciffile[__pycitems[0]])) 631s __loop_range3 = [a for a in __loop_range3 if a > j] 631s for k in __loop_range3: 631s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 631s continue 631s 631s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 631s 631s d2 = numpy.linalg.norm( v2) 631s 631s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 631s continue 631s 631s 631s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 631s 631s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 631s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 631s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 631s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 631s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 631s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 631s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 631s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 631s 631s 631s 631s 631s 631s 631s 631s 631s Target id: _cell.convert_uij_to_betaij 631s Found explicit loop category alias: c for cell 631s Target id: _cell.orthogonal_matrix 631s Found explicit loop category alias: c for cell 631s Target id: _refln.form_factor_table 631s Found explicit loop category alias: r for refln 631s Target id: _geom_contact.distance 631s Found explicit loop category alias: c for geom_contact 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_site 631s Target id: _cell.vector_b 631s Target id: _geom_bond.distance 631s Found explicit loop category alias: b for geom_bond 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_site 631s Target id: _refln.a_meas 631s Target id: _cell.metric_tensor 631s Found explicit loop category alias: c for cell 631s Target id: _atom_type_scat.dispersion_real 631s Found explicit loop category alias: q for atom_type_scat 631s Target id: _refln.f_squared_meas_su 631s Target id: _cell.vector_c 631s Target id: _cell_measurement_refln.hkl 631s Found explicit loop category alias: c for cell_measurement_refln 631s Target id: _atom_sites_cartn_transform.vector 631s Target id: _refln.hkl 631s Found explicit loop category alias: r for refln 631s Target id: _diffrn_standard_refln.hkl 631s Found explicit loop category alias: d for diffrn_standard_refln 631s Target id: _refln.phase_calc 631s Target id: _space_group.crystal_system 631s Target id: _model_site.fract_xyz 631s Found explicit loop category alias: m for model_site 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_site 631s Target id: _refln.a_calc 631s Target id: _atom_sites_cartn_transform.mat_31 631s Target id: _atom_sites_cartn_transform.mat_11 631s Target id: _model_site.radius_bond 631s Found explicit loop category alias: m for model_site 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_type 631s Target id: _diffrn_refln.hkl 631s Found explicit loop category alias: a for diffrn_refln 631s Target id: _space_group_symop.id 631s Target id: _cell.reciprocal_angle_beta 631s Found explicit loop category alias: c for cell 631s Target id: _refine_diff.density_rms 631s Target id: _cell.volume 631s Found explicit loop category alias: c for cell 631s Target id: _atom_sites_fract_transform.vector 631s Found explicit loop category alias: t for atom_sites_fract_transform 631s Target id: _refine_diff.density_max 631s Target id: _refln.f_meas_su 631s Target id: _refln.f_squared_calc 631s Target id: _cell.atomic_mass 631s Target id: _diffrn_reflns.limit_max 631s Found explicit loop category alias: t for diffrn_reflns 631s Target id: _refln.sin_theta_over_lambda 631s Found explicit loop category alias: r for refln 631s Target id: _atom_site_aniso.type_symbol 631s Target id: _model_site.adp_eigen_system 631s Target id: _space_group_symop.r 631s Target id: _cell.reciprocal_length_c 631s Target id: _space_group.multiplicity 631s Target id: _exptl_crystal.colour 631s Target id: _diffrn_reflns.limit_min 631s Found explicit loop category alias: t for diffrn_reflns 631s Target id: _atom_site_aniso.matrix_b 631s Found explicit loop category alias: a for atom_site_aniso 631s Target id: _atom_site.site_symmetry_multiplicity 631s Found explicit loop category alias: a for atom_site 631s Target id: _atom_sites_cartn_transform.mat_13 631s Target id: _refine_ls.r_factor_all 631s Target id: _space_group_symop.t 631s Target id: _reflns.limit_min 631s Found explicit loop category alias: t for reflns 631s Target id: atom_type 631s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 631s typelist = list() 631s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 631s print('names in cat = %s' % repr(__pyallitems)) 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('names in cat -> %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_atom_site.label'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range1 = range(len(ciffile[__pycitems[0]])) 631s for __pi1 in __loop_range1: 631s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 631s if type not in typelist: 631s typelist = drel_runtime.aug_append(typelist,type) 631s 631s 631s 631s for type in copy(typelist): 631s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 631s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 631s 631s 631s 631s Target id: _cell.reciprocal_vector_b 631s Found explicit loop category alias: c for cell 631s Target id: _atom_sites_cartn_transform.mat_23 631s Target id: _refln.b_calc 631s Target id: _atom_sites_cartn_transform.mat_22 631s Target id: _reflns_shell.d_res_limits 631s Found explicit loop category alias: s for reflns_shell 631s Target id: _model_site.type_symbol 631s Target id: _cell.convert_uiso_to_uij 631s Found explicit loop category alias: c for cell 631s Target id: _atom_site.cartn_xyz 631s Found explicit loop category alias: a for atom_site 631s Target id: _atom_sites_cartn_transform.mat_21 631s Target id: _cell.reciprocal_metric_tensor 631s Found explicit loop category alias: c for cell 631s Target id: _refine_diff.density_min 631s Target id: _cell.reciprocal_angle_alpha 631s Found explicit loop category alias: c for cell 631s Target id: _exptl_crystal.f_000 631s Target id: _atom_sites_cartn_transform.matrix 631s Target id: _refln.f_meas 631s Target id: _refln.intensity_calc 631s Target id: _atom_type.radius_contact 631s Target id: _geom_hbond.distance_dh 631s Found explicit loop category alias: g for geom_hbond 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_site 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_site 631s Target id: _space_group_symop.rt 631s Target id: _display_colour.rgb 631s Found explicit loop category alias: c for display_colour 631s Target id: model_site 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_type 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_type 631s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 631s atomlist = list() 631s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 631s print('names in cat = %s' % repr(__pyallitems)) 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('names in cat -> %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_atom_site.label'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range1 = range(len(ciffile[__pycitems[0]])) 631s for __pi1 in __loop_range1: 631s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 631s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 631s 631s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 631s 631s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 631s 631s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 631s 631s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 631s 631s 631s molelist = list() 631s dmin = ciffile['_geom.bond_distance_min'] 631s m = 0 631s n = 0 631s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 631s if m1!=0: 631s continue 631s 631s m = drel_runtime.aug_add(m,1) 631s 631s n = drel_runtime.aug_add(n,1) 631s 631s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 631s 631s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 631s 631s while True: 631s connect = "no" 631s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 631s if m2!=m: 631s continue 631s 631s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 631s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 631s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 631s print('names in cat = %s' % repr(__pyallitems)) 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('names in cat -> %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_space_group_symop.id'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range2 = range(len(ciffile[__pycitems[0]])) 631s for ns in __loop_range2: 631s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 631s bxyz,tran = Closest( axyz,a2,ciffile) 631s 631s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 631s 631s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 631s 631s if d>dmin and d %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_model_site.label'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range1 = range(len(ciffile[__pycitems[0]])) 631s for __pi1 in __loop_range1: 631s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 631s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 631s 631s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 631s print('names in cat = %s' % repr(__pyallitems)) 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('names in cat -> %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_model_site.label'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range2 = range(len(ciffile[__pycitems[0]])) 631s for __pi2 in __loop_range2: 631s if ciffile["_model_site.symop"][__pi2]!='1_555': 631s continue 631s 631s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 631s 631s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 631s 631s label = ciffile["_model_site.label"][__pi2] 631s 631s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 631s print('names in cat = %s' % repr(__pyallitems)) 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('names in cat -> %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_space_group_symop.id'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range3 = range(len(ciffile[__pycitems[0]])) 631s for ns in __loop_range3: 631s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 631s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 631s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 631s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 631s tran = list( StarList([i,j,k])) 631s bxyz = drel_runtime.drel_add(axyz,tran) 631s 631s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 631s 631s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 631s 631s if dradc: 631s continue 631s 631s 631s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 631s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 631s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 631s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 631s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 631s 631s 631s 631s 631s 631s 631s 631s 631s 631s 631s 631s 631s Target id: _atom_type.key 631s Target id: _atom_sites_cartn_transform.mat_32 631s Target id: _atom_type_scat.hi_ang_fox_coeffs 631s Found explicit loop category alias: t for atom_type_scat 631s Target id: geom_bond 631s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 631s dmin = ciffile['_geom.bond_distance_min'] 631s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 631s print('names in cat = %s' % repr(__pyallitems)) 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('names in cat -> %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_model_site.label'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range1 = range(len(ciffile[__pycitems[0]])) 631s for i in __loop_range1: 631s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 631s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 631s print('names in cat = %s' % repr(__pyallitems)) 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('names in cat -> %s' % repr(__pycitems)) 631s if len(__pycitems)==0: 631s __pydummy = ciffile['_model_site.label'] 631s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 631s print('After category creation, names in cat ->' + repr(__pycitems)) 631s 631s __loop_range2 = range(len(ciffile[__pycitems[0]])) 631s for j in __loop_range2: 631s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 631s continue 631s 631s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 631s 631s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 631s continue 631s 631s 631s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 631s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 631s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 631s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 631s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 631s 631s 631s 631s 631s 631s 631s Target id: _atom_sites_fract_transform.matrix 631s Found explicit loop category alias: a for atom_sites_fract_transform 631s Target id: _exptl_crystal_face.hkl 631s Found explicit loop category alias: f for exptl_crystal_face 631s Target id: _atom_sites_cartn_transform.mat_33 631s Target id: _cell.reciprocal_angle_gamma 631s Found explicit loop category alias: c for cell 631s Target id: _diffrn_orient_matrix.ubij 631s Found explicit loop category alias: o for diffrn_orient_matrix 631s Target id: _cell.reciprocal_vector_c 631s Found explicit loop category alias: c for cell 631s Target id: _diffrn_orient_refln.hkl 631s Found explicit loop category alias: a for diffrn_orient_refln 631s Target id: _atom_type_scat.dispersion_imag 631s Found explicit loop category alias: q for atom_type_scat 631s Target id: _atom_site.type_symbol 631s Target id: _model_site.radius_contact 631s Found explicit loop category alias: m for model_site 631s Found category used as item tag: subscribing 631s Set sub_subject to atom_type 631s Target id: _cell.reciprocal_vector_a 631s Found explicit loop category alias: c for cell 631s Target id: _exptl_crystal.density_diffrn 631s Target id: _cell.reciprocal_length_a 631s Target id: _diffrn_reflns_transf_matrix.tij 631s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 631s Target id: _atom_type.number_in_cell 631s Found explicit loop category alias: t for atom_type 631s Target id: _cell.vector_a 631s Target id: _refln.f_squared_meas 631s Target id: _cell.reciprocal_length_b 631s Target id: _model_site.adp_matrix_beta 631s Found explicit loop category alias: m for model_site 631s Set sub_subject to atom_site 631s Set sub_subject to space_group_symop 631s Target id: _atom_site.fract_xyz 631s Found explicit loop category alias: a for atom_site 631s Target id: _atom_type_scat.cromer_mann_coeffs 631s Found explicit loop category alias: t for atom_type_scat 631s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 631s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 631s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 631s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 631s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 631s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 631s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 631s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 631s def Symop (n,t,ciffile): 631s d = drel_runtime.drel_add(t,5) 631s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 631s 631s 631s return Symop 631s 631s Set sub_subject to space_group_symop 631s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 631s def SymEquiv (c,x,ciffile): 631s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 631s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 631s 631s 631s return SymEquiv 631s 631s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 631s def SymLat (s,ciffile): 631s if s[0]==' ': 631s v = StarList([5,5,5]) 631s 631s else: 631s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 631s 631s SymLat = numpy.subtract(v,5) 631s 631s 631s return SymLat 631s 631s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 631s def AtomType (s,ciffile): 631s m = len( s) 631s n = 1 631s 631s if m>1 and s[1] not in '0123456789': 631s n = 2 631s 631s 631s if m>2 and s[2] in '+-': 631s n = 3 631s 631s 631s if m>3 and s[3] in '+-': 631s n = 4 631s 631s 631s AtomType = s[0:n] 631s 631s 631s return AtomType 631s 631s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 631s def SymKey (s,ciffile): 631s if s=='.': 631s n = 1 631s 631s else: 631s n = int( s[0]) 631s 631s SymKey = n 631s 631s 631s return SymKey 631s 631s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 631s def SeitzFromJones (j,ciffile): 631s joneschrs = "123456xyz/,+- " 631s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 631s 631s axis = 0 631s 631s sign = 1 631s 631s inum = 0 631s 631s for i in range(0,numpy.subtract(len( j),1)+1,1): 631s c = j[i] 631s if c not in joneschrs: 631s print( 'illegal char in symmetry xyz') 631s 631s 631s if c==' ': 631s continue 631s 631s 631s if c==',': 631s axis = drel_runtime.aug_add(axis,1) 631s inum = 0 631s 631s sign = 1 631s 631s 631s elif c=='+': 631s sign = drel_runtime.drel_dot(+1,1) 631s 631s elif c=='-': 631s sign = drel_runtime.drel_dot(-1,1) 631s 631s elif c=='x': 631s s[axis,0] = sign 631s 631s elif c=='y': 631s s[axis,1] = sign 631s 631s elif c=='z': 631s s[axis,2] = sign 631s 631s else: 631s if inum==0: 631s m = int( c) 631s 631s if inum==1 and c!='/': 631s print( 'illegal num in symmetry xyz') 631s 631s 631s if inum==2: 631s n = int( c) 631s if n==5: 631s print( 'illegal translation in symmetry xyz') 631s 631s 631s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 631s 631s sign = 1 631s 631s 631s 631s inum = drel_runtime.aug_add(inum,1) 631s 631s 631s 631s 631s 631s SeitzFromJones = s 631s 631s 631s return SeitzFromJones 631s 631s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 631s def Closest (v,w,ciffile): 631s d = numpy.subtract(v,w) 631s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 631s 631s Closest = list( [drel_runtime.drel_add(v,t),t]) 631s 631s 631s return Closest 631s 631s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 631s All recursive calls will set allow_defaults to False 631s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 631s Aliases for _model_site.adp_eigen_system: [] 631s Executing function for _model_site.adp_eigen_system: 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 631s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 631s Executing function for _model_site.adp_matrix_beta: 631s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 631s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 631s Function passed variables 'o1' '1_555' 631s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 631s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 631s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 631s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 631s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 631s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 631s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 631s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 631s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 631s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 631s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 631s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 631s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 631s Executing function for _space_group_symop.id: 631s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 631s Function passed variables 0 631s Function passed variables 1 631s Function passed variables 2 631s Function passed variables 3 631s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 631s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 631s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 631s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 631s Set _space_group_symop.id to derived value [1, 2, 3, 4] 631s Test key is [1, 2, 3, 4] 631s Getting packet for key 1 631s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 631s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 631s Keyed packet: ['+x,+y,+z', 1] 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 631s Aliases for _space_group_symop.R: [] 631s Executing function for _space_group_symop.R: 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 631s Aliases for _space_group_symop.seitz_matrix: [] 631s Executing function for _space_group_symop.seitz_matrix: 631s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 631s Function passed variables '+x,+y,+z' 631s Multiply 1 and 1 631s Multiply 1 and 1 631s Multiply 1 and 1 631s Function passed variables '1/2-x,1/2+y,-z' 631s Multiply 1 and 1 631s Multiply -1 and 1 631s Multiply 1 and 1 631s Multiply 1 and 1 631s Multiply -1 and 1 631s Function passed variables '-x,-y,-z' 631s Multiply -1 and 1 631s Multiply -1 and 1 631s Multiply -1 and 1 631s Function passed variables '1/2+x,1/2-y,+z' 631s Multiply 1 and 1 631s Multiply 1 and 1 631s Multiply 1 and 1 631s Multiply -1 and 1 631s Multiply 1 and 1 631s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 631s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 631s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 631s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 631s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 631s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 631s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 631s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 631s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 631s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix'] 631s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 631s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 631s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 631s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 631s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 631s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 631s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 631s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 631s [0., 1., 0., 0.], 631s [0., 0., 1., 0.], 631s [0., 0., 0., 1.]]), array([[1., 0., 0.], 631s [0., 1., 0.], 631s [0., 0., 1.]])] 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 631s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 631s Executing function for _atom_site.tensor_beta: 631s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 631s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 631s Function passed variables 'o1' 'uani' 0.035 None 631s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 631s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12'] 631s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 631s Aliases for _atom_site_aniso.matrix_u: [] 631s Executing function for _atom_site_aniso.matrix_u: 631s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 631s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 631s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 631s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 631s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 631s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 631s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 631s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 631s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 631s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 631s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 631s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 631s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 631s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 631s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 631s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23'] 631s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 631s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 631s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 631s Aliases for _cell.convert_uij_to_betaij: [] 631s Executing function for _cell.convert_uij_to_betaij: 631s Multiply 1.4142 and 3.141592653589793 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 631s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 631s Executing function for _cell.reciprocal_length_a: 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a'] 631s Aliases for _cell.reciprocal_vector_a: [] 631s Executing function for _cell.reciprocal_vector_a: 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b'] 631s Aliases for _cell.vector_b: [] 631s Executing function for _cell.vector_b: 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 631s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 631s Executing function for _cell.orthogonal_matrix: 631s _cell.length_a: is_value False provide_value True value '11.520(12)' 631s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 631s Multiply 11.52 and 0.9998942911478927 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 631s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 631s Executing function for _cell.reciprocal_angle_gamma: 631s _cell.angle_alpha: is_value False provide_value True value '90.00000' 631s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 631s Multiply 6.123233995736766e-17 and -0.014539825647274367 631s _cell.angle_gamma: is_value False provide_value True value '90.00000' 631s _cell.angle_alpha: is_value False provide_value True value '90.00000' 631s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 631s Multiply 1.0 and 0.9998942911478927 631s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 631s Multiply 11.518782234023725 and 1.0 631s _cell.length_a: is_value False provide_value True value '11.520(12)' 631s Multiply -1 and 11.52 631s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 631s Multiply -11.52 and 0.9998942911478927 631s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 631s Multiply -11.518782234023725 and -1.6081226496766364e-16 631s _cell.length_b: is_value False provide_value True value '11.210(11)' 631s _cell.angle_alpha: is_value False provide_value True value '90.00000' 631s Multiply 11.21 and 1.0 631s _cell.length_a: is_value False provide_value True value '11.520(12)' 631s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 631s Multiply 11.52 and -0.014539825647274367 631s _cell.length_b: is_value False provide_value True value '11.210(11)' 631s _cell.angle_alpha: is_value False provide_value True value '90.00000' 631s Multiply 11.21 and 6.123233995736766e-17 631s _cell.length_c: is_value False provide_value True value '4.920(5)' 631s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 631s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 631s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a', '_cell.reciprocal_vector_a', '_cell.vector_c'] 631s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 631s Executing function for _cell.vector_c: 631s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 631s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 631s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 631s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 631s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 631s _cell.volume: is_value False provide_value True value '635.3' 631s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 631s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 631s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 631s Executing function for _cell.reciprocal_length_b: 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b'] 631s Aliases for _cell.reciprocal_vector_b: [] 631s Executing function for _cell.reciprocal_vector_b: 631s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b', '_cell.reciprocal_vector_b', '_cell.vector_a'] 631s Aliases for _cell.vector_a: [] 631s Executing function for _cell.vector_a: 631s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 631s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 631s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 631s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 631s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 631s _cell.volume: is_value False provide_value True value '635.3' 631s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 631s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 631s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 631s Executing function for _cell.reciprocal_length_c: 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c', '_cell.reciprocal_vector_c'] 631s Aliases for _cell.reciprocal_vector_c: [] 631s Executing function for _cell.reciprocal_vector_c: 631s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 631s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 631s _cell.volume: is_value False provide_value True value '635.3' 631s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 631s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 631s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 631s [0. , 0.08920574, 0. ], 631s [0. , 0. , 0.20327278]]) 631s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Multiply matrix([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 631s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 631s [-0.00317061, 0.01307879, -0.00277429], 631s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Function passed variables 'o2' 'uiso' 0.033 None 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 631s Aliases for _cell.convert_uiso_to_uij: [] 631s Executing function for _cell.convert_uiso_to_uij: 631s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 631s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 631s Executing function for _cell.reciprocal_angle_beta: 631s _cell.angle_alpha: is_value False provide_value True value '90.00000' 631s _cell.angle_gamma: is_value False provide_value True value '90.00000' 631s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 631s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 631s _cell.angle_alpha: is_value False provide_value True value '90.00000' 631s _cell.angle_gamma: is_value False provide_value True value '90.00000' 631s Multiply 1.0 and 1.0 631s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 631s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 631s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 631s Executing function for _cell.reciprocal_angle_alpha: 631s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 631s _cell.angle_gamma: is_value False provide_value True value '90.00000' 631s Multiply -0.014539825647274367 and 6.123233995736766e-17 631s _cell.angle_alpha: is_value False provide_value True value '90.00000' 631s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 631s _cell.angle_gamma: is_value False provide_value True value '90.00000' 631s Multiply 0.9998942911478927 and 1.0 631s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 631s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 631s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 631s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 631s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 631s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 631s Multiply array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 631s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 631s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 631s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 631s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 631s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Function passed variables 'o3' 'uani' 0.043 None 631s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 631s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 631s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 631s Multiply array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 631s [-0.003, 0.033, -0.007], 631s [ 0.018, -0.007, 0.064]]) 631s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 631s [-0.00118898, 0.01307879, -0.00277429], 631s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Function passed variables 'c1' 'uani' 0.029 None 631s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 631s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 631s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 631s Multiply array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 631s [ 0. , 0.036, -0.004], 631s [ 0.005, -0.004, 0.023]]) 631s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 631s [ 0. , 0.01426777, -0.00158531], 631s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Function passed variables 'c2' 'uani' 0.031 None 631s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 631s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 631s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 631s Multiply array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 631s [ 0.003, 0.032, -0.007], 631s [ 0.003, -0.007, 0.035]]) 631s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 631s [ 0.00118898, 0.01268246, -0.00277429], 631s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Function passed variables 'c3' 'uani' 0.04 None 631s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 631s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 631s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 631s Multiply array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 631s [ 0.011, 0.041, -0.01 ], 631s [ 0.003, -0.01 , 0.035]]) 631s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 631s [ 0.0043596 , 0.0162494 , -0.00396327], 631s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Function passed variables 'c4' 'uani' 0.045 None 631s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 631s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 631s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 631s Multiply array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 631s [ 0.014, 0.034, -0.01 ], 631s [-0.006, -0.01 , 0.045]]) 631s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 631s [ 0.00554858, 0.01347511, -0.00396327], 631s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Function passed variables 'c5' 'uani' 0.045 None 631s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 631s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 631s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 631s Multiply array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 631s [ 0.011, 0.042, -0.01 ], 631s [-0.002, -0.01 , 0.035]]) 631s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 631s [ 0.0043596 , 0.01664573, -0.00396327], 631s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Function passed variables 'c6' 'uani' 0.038 None 631s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 631s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 631s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 631s Multiply array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 631s [ 0.003, 0.026, -0.005], 631s [-0.002, -0.005, 0.044]]) 631s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 631s [ 0.00118898, 0.0103045 , -0.00198163], 631s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Function passed variables 'c7' 'uani' 0.029 None 631s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 631s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 631s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 631s Multiply array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 631s [ 0.005, 0.028, -0.002], 631s [ 0.006, -0.002, 0.031]]) 631s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 631s [ 0.00198163, 0.01109715, -0.00079265], 631s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 631s [0. , 0.39632687, 0. ], 631s [0. , 0. , 0.90310853]]) 631s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x'] 631s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 631s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 631s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 631s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 631s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 631s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 631s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 631s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 631s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 631s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 631s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 631s [-0.00122291, 0.00518347, -0.00250548], 631s [ 0.00592163, -0.00250548, 0.03507102]])] 631s Multiply array([[1., 0., 0.], 631s [0., 1., 0.], 631s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 631s [-0.00122291, 0.00518347, -0.00250548], 631s [ 0.00592163, -0.00250548, 0.03507102]]) 631s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 631s Aliases for _space_group_symop.RT: [] 631s Executing function for _space_group_symop.RT: 631s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 631s Function passed variables array([[1., 0., 0.], 631s [0., 1., 0.], 631s [0., 0., 1.]]) 631s Function passed variables array([[-1., 0., 0.], 631s [ 0., 1., 0.], 631s [ 0., 0., -1.]]) 631s Function passed variables array([[-1., 0., 0.], 631s [ 0., -1., 0.], 631s [ 0., 0., -1.]]) 631s Function passed variables array([[ 1., 0., 0.], 631s [ 0., -1., 0.], 631s [ 0., 0., 1.]]) 631s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 631s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 631s _space_group_symop.RT: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 631s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 631s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 631s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 631s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 631s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 631s ._space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 631s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 631s [0., 1., 0., 0.], 631s [0., 0., 1., 0.], 631s [0., 0., 0., 1.]]), array([[1., 0., 0.], 631s [0., 1., 0.], 631s [0., 0., 1.]]), array([[1., 0., 0.], 631s [0., 1., 0.], 631s [0., 0., 1.]])] 631s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 631s [-0.00122291, 0.00518347, -0.00250548], 631s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 631s [0., 1., 0.], 631s [0., 0., 1.]]) 631s Function passed variables 'o2' '1_555' 631s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 631s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 631s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 631s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 631s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 631s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 631s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 631s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 631s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 631s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 631s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 631s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 631s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 631s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 631s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 631s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 631s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 631s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 631s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 631s [-0.008, 0.031, -0.01 ], 631s [ 0.015, -0.01 , 0.04 ]])] 631s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 631s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 631s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 631s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 631s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 631s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 631s [0., 1., 0., 0.], 631s [0., 0., 1., 0.], 631s [0., 0., 0., 1.]]), array([[1., 0., 0.], 631s [0., 1., 0.], 631s [0., 0., 1.]]), array([[1., 0., 0.], 631s [0., 1., 0.], 631s [0., 0., 1.]])] 633s Multiply array([[1., 0., 0.], 633s [0., 1., 0.], 633s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 633s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 633s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 633s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 633s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 633s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 633s [0., 1., 0.], 633s [0., 0., 1.]]) 633s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 633s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 633s _model_site.adp_matrix_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 633s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 633s Set _model_site.adp_matrix_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]]] 633s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 633s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 633s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 633s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 633s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 633s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 633s [-0.01370887, 0.05810675, -0.02808647], 633s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 633s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 633s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 633s Multiply 2 and 9.869604401089358 633s Function passed variables [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 633s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 633s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 633s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 633s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]] 633s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 633s [-1.30220844e-33, 5.81067512e-02, -2.09831779e-17], 633s [-1.81722620e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 633s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 633s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 633s Multiply 2 and 9.869604401089358 633s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.symop', '_model_site.label', '_model_site.adp_matrix_beta'] 633s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 633s _model_site.adp_eigen_system: is_value False provide_value True value [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 633s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_matrix_beta', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 633s Set _model_site.adp_eigen_system to derived value [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 633s adp eigensystem is: [[[0.05786242151335423, 0.5376595500338938, -0.8426389638684544, 0.02969486198063476], [0.02940788698366437, 0.7520572535414276, 0.4951907721656439, 0.4349666499373464], [0.017247695996593152, -0.3812244688540806, -0.21153173693961608, 0.8999567926374205]], [[0.032999128154941965, 0.5688055454945217, -0.8019608042820637, 0.0], [0.03299912815494196, -0.82247203685881, -0.5973766553819001, 0.0], [0.03299912815494194, 0.0, 0.0, -1.0]]] 633s CIF_CORE3.0.06 is a DDLm dictionary 633s Import mode All applied to following frames 634s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 634s COM_VAL1.4.05 is a DDLm dictionary 634s Import mode All applied to following frames 634s [] 634s Loopable cats:[] 634s Expansion list:{} 634s Expansion cat/obj values: {} 634s Keys for categories{} 634s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 634s TEMPL_ATTR1.4.08 is a DDLm dictionary 634s Import mode All applied to following frames 634s [] 634s Loopable cats:[] 634s Expansion list:{} 634s Expansion cat/obj values: {} 634s Keys for categories{} 634s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 634s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 634s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 634s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 634s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 634s Doing full dictionary initialisation 634s Target id: _cell.reciprocal_orthogonal_matrix 634s Target id: _refln.f_complex 634s Found explicit loop category alias: r for refln 634s Found category used as item tag: subscribing 634s Set sub_subject to atom_type_scat 634s Target id: _refln.b_meas 634s Target id: _atom_sites_cartn_transform.mat_12 634s Target id: _geom_hbond.angle_dha 634s Found explicit loop category alias: a for geom_hbond 634s Found category used as item tag: subscribing 634s Set sub_subject to atom_site 634s Target id: _refln.d_spacing 634s Target id: geom_torsion 634s Syntax error at position 1410, line 31074 token =, value = 634s Surrounding text: .atom_site_label_1 = m1.label 634s .atom_site_label_2 *= m2.label 634s .atom_site_label_3 = m3.label 634s 634s Syntax error in method for geom_torsion; leaving as is 634s ("", 'SyntaxError()') 634s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 634s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 634s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 634s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 634s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 634s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 634s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 634s tok = call_errorfunc(self.errorfunc, errtoken, self) 634s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 634s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 634s r = errorfunc(token) 634s ^^^^^^^^^^^^^^^^ 634s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 634s raise SyntaxError 634s None 634s Target id: geom_angle 634s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 634s dmin = ciffile['_geom.bond_distance_min'] 634s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 634s print('names in cat = %s' % repr(__pyallitems)) 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('names in cat -> %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_model_site.label'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range1 = range(len(ciffile[__pycitems[0]])) 634s for i in __loop_range1: 634s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 634s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 634s print('names in cat = %s' % repr(__pyallitems)) 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('names in cat -> %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_model_site.label'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range2 = range(len(ciffile[__pycitems[0]])) 634s for j in __loop_range2: 634s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 634s continue 634s 634s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 634s 634s d1 = numpy.linalg.norm( v1) 634s 634s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 634s continue 634s 634s 634s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 634s 634s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 634s print('names in cat = %s' % repr(__pyallitems)) 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('names in cat -> %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_model_site.label'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range3 = range(len(ciffile[__pycitems[0]])) 634s __loop_range3 = [a for a in __loop_range3 if a > j] 634s for k in __loop_range3: 634s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 634s continue 634s 634s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 634s 634s d2 = numpy.linalg.norm( v2) 634s 634s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 634s continue 634s 634s 634s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 634s 634s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 634s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 634s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 634s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 634s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 634s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 634s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 634s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 634s 634s 634s 634s 634s 634s 634s 634s 634s Target id: _cell.convert_uij_to_betaij 634s Found explicit loop category alias: c for cell 634s Target id: _cell.orthogonal_matrix 634s Found explicit loop category alias: c for cell 634s Target id: _refln.form_factor_table 634s Found explicit loop category alias: r for refln 634s Target id: _geom_contact.distance 634s Found explicit loop category alias: c for geom_contact 634s Found category used as item tag: subscribing 634s Set sub_subject to atom_site 634s Target id: _cell.vector_b 634s Target id: _geom_bond.distance 634s Found explicit loop category alias: b for geom_bond 634s Found category used as item tag: subscribing 634s Set sub_subject to atom_site 634s Target id: _refln.a_meas 634s Target id: _cell.metric_tensor 634s Found explicit loop category alias: c for cell 634s Target id: _atom_type_scat.dispersion_real 634s Found explicit loop category alias: q for atom_type_scat 634s Target id: _refln.f_squared_meas_su 634s Target id: _cell.vector_c 634s Target id: _cell_measurement_refln.hkl 634s Found explicit loop category alias: c for cell_measurement_refln 634s Target id: _atom_sites_cartn_transform.vector 634s Target id: _refln.hkl 634s Found explicit loop category alias: r for refln 634s Target id: _diffrn_standard_refln.hkl 634s Found explicit loop category alias: d for diffrn_standard_refln 634s Target id: _refln.phase_calc 634s Target id: _space_group.crystal_system 634s Target id: _model_site.fract_xyz 634s Found explicit loop category alias: m for model_site 634s Found category used as item tag: subscribing 634s Set sub_subject to atom_site 634s Target id: _refln.a_calc 634s Target id: _atom_sites_cartn_transform.mat_31 634s Target id: _atom_sites_cartn_transform.mat_11 634s Target id: _model_site.radius_bond 634s Found explicit loop category alias: m for model_site 634s Found category used as item tag: subscribing 634s Set sub_subject to atom_type 634s Target id: _diffrn_refln.hkl 634s Found explicit loop category alias: a for diffrn_refln 634s Target id: _space_group_symop.id 634s Target id: _cell.reciprocal_angle_beta 634s Found explicit loop category alias: c for cell 634s Target id: _refine_diff.density_rms 634s Target id: _cell.volume 634s Found explicit loop category alias: c for cell 634s Target id: _atom_sites_fract_transform.vector 634s Found explicit loop category alias: t for atom_sites_fract_transform 634s Target id: _refine_diff.density_max 634s Target id: _refln.f_meas_su 634s Target id: _refln.f_squared_calc 634s Target id: _cell.atomic_mass 634s Target id: _diffrn_reflns.limit_max 634s Found explicit loop category alias: t for diffrn_reflns 634s Target id: _refln.sin_theta_over_lambda 634s Found explicit loop category alias: r for refln 634s Target id: _atom_site_aniso.type_symbol 634s Target id: _model_site.adp_eigen_system 634s Target id: _space_group_symop.r 634s Target id: _cell.reciprocal_length_c 634s Target id: _space_group.multiplicity 634s Target id: _exptl_crystal.colour 634s Target id: _diffrn_reflns.limit_min 634s Found explicit loop category alias: t for diffrn_reflns 634s Target id: _atom_site_aniso.matrix_b 634s Found explicit loop category alias: a for atom_site_aniso 634s Target id: _atom_site.site_symmetry_multiplicity 634s Found explicit loop category alias: a for atom_site 634s Target id: _atom_sites_cartn_transform.mat_13 634s Target id: _refine_ls.r_factor_all 634s Target id: _space_group_symop.t 634s Target id: _reflns.limit_min 634s Found explicit loop category alias: t for reflns 634s Target id: atom_type 634s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 634s typelist = list() 634s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 634s print('names in cat = %s' % repr(__pyallitems)) 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('names in cat -> %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_atom_site.label'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range1 = range(len(ciffile[__pycitems[0]])) 634s for __pi1 in __loop_range1: 634s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 634s if type not in typelist: 634s typelist = drel_runtime.aug_append(typelist,type) 634s 634s 634s 634s for type in copy(typelist): 634s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 634s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 634s 634s 634s 634s Target id: _cell.reciprocal_vector_b 634s Found explicit loop category alias: c for cell 634s Target id: _atom_sites_cartn_transform.mat_23 634s Target id: _refln.b_calc 634s Target id: _atom_sites_cartn_transform.mat_22 634s Target id: _reflns_shell.d_res_limits 634s Found explicit loop category alias: s for reflns_shell 634s Target id: _model_site.type_symbol 634s Target id: _cell.convert_uiso_to_uij 634s Found explicit loop category alias: c for cell 634s Target id: _atom_site.cartn_xyz 634s Found explicit loop category alias: a for atom_site 634s Target id: _atom_sites_cartn_transform.mat_21 634s Target id: _cell.reciprocal_metric_tensor 634s Found explicit loop category alias: c for cell 634s Target id: _refine_diff.density_min 634s Target id: _cell.reciprocal_angle_alpha 634s Found explicit loop category alias: c for cell 634s Target id: _exptl_crystal.f_000 634s Target id: _atom_sites_cartn_transform.matrix 634s Target id: _refln.f_meas 634s Target id: _refln.intensity_calc 634s Target id: _atom_type.radius_contact 634s Target id: _geom_hbond.distance_dh 634s Found explicit loop category alias: g for geom_hbond 634s Found category used as item tag: subscribing 634s Set sub_subject to atom_site 634s Found category used as item tag: subscribing 634s Set sub_subject to atom_site 634s Target id: _space_group_symop.rt 634s Target id: _display_colour.rgb 634s Found explicit loop category alias: c for display_colour 634s Target id: model_site 634s Found category used as item tag: subscribing 634s Set sub_subject to atom_type 634s Found category used as item tag: subscribing 634s Set sub_subject to atom_type 634s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 634s atomlist = list() 634s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 634s print('names in cat = %s' % repr(__pyallitems)) 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('names in cat -> %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_atom_site.label'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range1 = range(len(ciffile[__pycitems[0]])) 634s for __pi1 in __loop_range1: 634s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 634s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 634s 634s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 634s 634s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 634s 634s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 634s 634s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 634s 634s 634s molelist = list() 634s dmin = ciffile['_geom.bond_distance_min'] 634s m = 0 634s n = 0 634s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 634s if m1!=0: 634s continue 634s 634s m = drel_runtime.aug_add(m,1) 634s 634s n = drel_runtime.aug_add(n,1) 634s 634s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 634s 634s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 634s 634s while True: 634s connect = "no" 634s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 634s if m2!=m: 634s continue 634s 634s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 634s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 634s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 634s print('names in cat = %s' % repr(__pyallitems)) 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('names in cat -> %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_space_group_symop.id'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range2 = range(len(ciffile[__pycitems[0]])) 634s for ns in __loop_range2: 634s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 634s bxyz,tran = Closest( axyz,a2,ciffile) 634s 634s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 634s 634s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 634s 634s if d>dmin and d %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_model_site.label'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range1 = range(len(ciffile[__pycitems[0]])) 634s for __pi1 in __loop_range1: 634s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 634s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 634s 634s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 634s print('names in cat = %s' % repr(__pyallitems)) 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('names in cat -> %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_model_site.label'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range2 = range(len(ciffile[__pycitems[0]])) 634s for __pi2 in __loop_range2: 634s if ciffile["_model_site.symop"][__pi2]!='1_555': 634s continue 634s 634s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 634s 634s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 634s 634s label = ciffile["_model_site.label"][__pi2] 634s 634s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 634s print('names in cat = %s' % repr(__pyallitems)) 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('names in cat -> %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_space_group_symop.id'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range3 = range(len(ciffile[__pycitems[0]])) 634s for ns in __loop_range3: 634s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 634s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 634s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 634s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 634s tran = list( StarList([i,j,k])) 634s bxyz = drel_runtime.drel_add(axyz,tran) 634s 634s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 634s 634s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 634s 634s if dradc: 634s continue 634s 634s 634s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 634s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 634s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 634s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 634s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 634s 634s 634s 634s 634s 634s 634s 634s 634s 634s 634s 634s 634s Target id: _atom_type.key 634s Target id: _atom_sites_cartn_transform.mat_32 634s Target id: _atom_type_scat.hi_ang_fox_coeffs 634s Found explicit loop category alias: t for atom_type_scat 634s Target id: geom_bond 634s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 634s dmin = ciffile['_geom.bond_distance_min'] 634s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 634s print('names in cat = %s' % repr(__pyallitems)) 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('names in cat -> %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_model_site.label'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range1 = range(len(ciffile[__pycitems[0]])) 634s for i in __loop_range1: 634s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 634s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 634s print('names in cat = %s' % repr(__pyallitems)) 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('names in cat -> %s' % repr(__pycitems)) 634s if len(__pycitems)==0: 634s __pydummy = ciffile['_model_site.label'] 634s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 634s print('After category creation, names in cat ->' + repr(__pycitems)) 634s 634s __loop_range2 = range(len(ciffile[__pycitems[0]])) 634s for j in __loop_range2: 634s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 634s continue 634s 634s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 634s 634s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 634s continue 634s 634s 634s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 634s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 634s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 634s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 634s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 634s 634s 634s 634s 634s 634s 635s Target id: _atom_sites_fract_transform.matrix 635s Found explicit loop category alias: a for atom_sites_fract_transform 635s Target id: _exptl_crystal_face.hkl 635s Found explicit loop category alias: f for exptl_crystal_face 635s Target id: _atom_sites_cartn_transform.mat_33 635s Target id: _cell.reciprocal_angle_gamma 635s Found explicit loop category alias: c for cell 635s Target id: _diffrn_orient_matrix.ubij 635s Found explicit loop category alias: o for diffrn_orient_matrix 635s Target id: _cell.reciprocal_vector_c 635s Found explicit loop category alias: c for cell 635s Target id: _diffrn_orient_refln.hkl 635s Found explicit loop category alias: a for diffrn_orient_refln 635s Target id: _atom_type_scat.dispersion_imag 635s Found explicit loop category alias: q for atom_type_scat 635s Target id: _atom_site.type_symbol 635s Target id: _model_site.radius_contact 635s Found explicit loop category alias: m for model_site 635s Found category used as item tag: subscribing 635s Set sub_subject to atom_type 635s Target id: _cell.reciprocal_vector_a 635s Found explicit loop category alias: c for cell 635s Target id: _exptl_crystal.density_diffrn 635s Target id: _cell.reciprocal_length_a 635s Target id: _diffrn_reflns_transf_matrix.tij 635s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 635s Target id: _atom_type.number_in_cell 635s Found explicit loop category alias: t for atom_type 635s Target id: _cell.vector_a 635s Target id: _refln.f_squared_meas 635s Target id: _cell.reciprocal_length_b 635s Target id: _model_site.adp_matrix_beta 635s Found explicit loop category alias: m for model_site 635s Set sub_subject to atom_site 635s Set sub_subject to space_group_symop 635s Target id: _atom_site.fract_xyz 635s Found explicit loop category alias: a for atom_site 635s Target id: _atom_type_scat.cromer_mann_coeffs 635s Found explicit loop category alias: t for atom_type_scat 635s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 635s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 635s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 635s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 635s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 635s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 635s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 635s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 635s def Symop (n,t,ciffile): 635s d = drel_runtime.drel_add(t,5) 635s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 635s 635s 635s return Symop 635s 635s Set sub_subject to space_group_symop 635s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 635s def SymEquiv (c,x,ciffile): 635s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 635s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 635s 635s 635s return SymEquiv 635s 635s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 635s def SymLat (s,ciffile): 635s if s[0]==' ': 635s v = StarList([5,5,5]) 635s 635s else: 635s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 635s 635s SymLat = numpy.subtract(v,5) 635s 635s 635s return SymLat 635s 635s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 635s def AtomType (s,ciffile): 635s m = len( s) 635s n = 1 635s 635s if m>1 and s[1] not in '0123456789': 635s n = 2 635s 635s 635s if m>2 and s[2] in '+-': 635s n = 3 635s 635s 635s if m>3 and s[3] in '+-': 635s n = 4 635s 635s 635s AtomType = s[0:n] 635s 635s 635s return AtomType 635s 635s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 635s def SymKey (s,ciffile): 635s if s=='.': 635s n = 1 635s 635s else: 635s n = int( s[0]) 635s 635s SymKey = n 635s 635s 635s return SymKey 635s 635s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 637s .def SeitzFromJones (j,ciffile): 637s joneschrs = "123456xyz/,+- " 637s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 637s 637s axis = 0 637s 637s sign = 1 637s 637s inum = 0 637s 637s for i in range(0,numpy.subtract(len( j),1)+1,1): 637s c = j[i] 637s if c not in joneschrs: 637s print( 'illegal char in symmetry xyz') 637s 637s 637s if c==' ': 637s continue 637s 637s 637s if c==',': 637s axis = drel_runtime.aug_add(axis,1) 637s inum = 0 637s 637s sign = 1 637s 637s 637s elif c=='+': 637s sign = drel_runtime.drel_dot(+1,1) 637s 637s elif c=='-': 637s sign = drel_runtime.drel_dot(-1,1) 637s 637s elif c=='x': 637s s[axis,0] = sign 637s 637s elif c=='y': 637s s[axis,1] = sign 637s 637s elif c=='z': 637s s[axis,2] = sign 637s 637s else: 637s if inum==0: 637s m = int( c) 637s 637s if inum==1 and c!='/': 637s print( 'illegal num in symmetry xyz') 637s 637s 637s if inum==2: 637s n = int( c) 637s if n==5: 637s print( 'illegal translation in symmetry xyz') 637s 637s 637s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 637s 637s sign = 1 637s 637s 637s 637s inum = drel_runtime.aug_add(inum,1) 637s 637s 637s 637s 637s 637s SeitzFromJones = s 637s 637s 637s return SeitzFromJones 637s 637s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 637s def Closest (v,w,ciffile): 637s d = numpy.subtract(v,w) 637s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 637s 637s Closest = list( [drel_runtime.drel_add(v,t),t]) 637s 637s 637s return Closest 637s 637s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 637s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 637s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 637s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 637s Keyed packet: ['O', '0', '15.999', '12'] 637s All recursive calls will set allow_defaults to False 637s Recursion watch: call stack: ['_atom_type_scat.symbol'] 637s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 637s **Tried pullbacks, obtained for atom_type_scat {} 637s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 637s All recursive calls will set allow_defaults to True 637s Recursion watch: call stack: ['_atom_type_scat.symbol'] 637s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 637s **Tried pullbacks, obtained for atom_type_scat {} 637s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 637s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 637s All recursive calls will set allow_defaults to False 637s Recursion watch: call stack: ['_atom_type_scat.symbol'] 637s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 637s **Tried pullbacks, obtained for atom_type_scat {} 637s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 637s CIF_CORE3.0.06 is a DDLm dictionary 637s Import mode All applied to following frames 637s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 637s COM_VAL1.4.05 is a DDLm dictionary 637s Import mode All applied to following frames 637s [] 637s Loopable cats:[] 637s Expansion list:{} 637s Expansion cat/obj values: {} 637s Keys for categories{} 637s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 637s TEMPL_ATTR1.4.08 is a DDLm dictionary 637s Import mode All applied to following frames 637s [] 637s Loopable cats:[] 637s Expansion list:{} 637s Expansion cat/obj values: {} 637s Keys for categories{} 637s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 637s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 637s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 638s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 638s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 638s Doing full dictionary initialisation 638s Target id: _cell.reciprocal_orthogonal_matrix 638s Target id: _refln.f_complex 638s Found explicit loop category alias: r for refln 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_type_scat 638s Target id: _refln.b_meas 638s Target id: _atom_sites_cartn_transform.mat_12 638s Target id: _geom_hbond.angle_dha 638s Found explicit loop category alias: a for geom_hbond 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_site 638s Target id: _refln.d_spacing 638s Target id: geom_torsion 638s Syntax error at position 1410, line 37128 token =, value = 638s Surrounding text: .atom_site_label_1 = m1.label 638s .atom_site_label_2 *= m2.label 638s .atom_site_label_3 = m3.label 638s 638s Syntax error in method for geom_torsion; leaving as is 638s ("", 'SyntaxError()') 638s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 638s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 638s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 638s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 638s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 638s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 638s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 638s tok = call_errorfunc(self.errorfunc, errtoken, self) 638s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 638s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 638s r = errorfunc(token) 638s ^^^^^^^^^^^^^^^^ 638s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 638s raise SyntaxError 638s None 638s Target id: geom_angle 638s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 638s dmin = ciffile['_geom.bond_distance_min'] 638s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 638s print('names in cat = %s' % repr(__pyallitems)) 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('names in cat -> %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_model_site.label'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range1 = range(len(ciffile[__pycitems[0]])) 638s for i in __loop_range1: 638s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 638s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 638s print('names in cat = %s' % repr(__pyallitems)) 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('names in cat -> %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_model_site.label'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range2 = range(len(ciffile[__pycitems[0]])) 638s for j in __loop_range2: 638s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 638s continue 638s 638s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 638s 638s d1 = numpy.linalg.norm( v1) 638s 638s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 638s continue 638s 638s 638s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 638s 638s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 638s print('names in cat = %s' % repr(__pyallitems)) 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('names in cat -> %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_model_site.label'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range3 = range(len(ciffile[__pycitems[0]])) 638s __loop_range3 = [a for a in __loop_range3 if a > j] 638s for k in __loop_range3: 638s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 638s continue 638s 638s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 638s 638s d2 = numpy.linalg.norm( v2) 638s 638s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 638s continue 638s 638s 638s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 638s 638s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 638s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 638s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 638s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 638s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 638s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 638s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 638s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 638s 638s 638s 638s 638s 638s 638s 638s 638s Target id: _cell.convert_uij_to_betaij 638s Found explicit loop category alias: c for cell 638s Target id: _cell.orthogonal_matrix 638s Found explicit loop category alias: c for cell 638s Target id: _refln.form_factor_table 638s Found explicit loop category alias: r for refln 638s Target id: _geom_contact.distance 638s Found explicit loop category alias: c for geom_contact 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_site 638s Target id: _cell.vector_b 638s Target id: _geom_bond.distance 638s Found explicit loop category alias: b for geom_bond 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_site 638s Target id: _refln.a_meas 638s Target id: _cell.metric_tensor 638s Found explicit loop category alias: c for cell 638s Target id: _atom_type_scat.dispersion_real 638s Found explicit loop category alias: q for atom_type_scat 638s Target id: _refln.f_squared_meas_su 638s Target id: _cell.vector_c 638s Target id: _cell_measurement_refln.hkl 638s Found explicit loop category alias: c for cell_measurement_refln 638s Target id: _atom_sites_cartn_transform.vector 638s Target id: _refln.hkl 638s Found explicit loop category alias: r for refln 638s Target id: _diffrn_standard_refln.hkl 638s Found explicit loop category alias: d for diffrn_standard_refln 638s Target id: _refln.phase_calc 638s Target id: _space_group.crystal_system 638s Target id: _model_site.fract_xyz 638s Found explicit loop category alias: m for model_site 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_site 638s Target id: _refln.a_calc 638s Target id: _atom_sites_cartn_transform.mat_31 638s Target id: _atom_sites_cartn_transform.mat_11 638s Target id: _model_site.radius_bond 638s Found explicit loop category alias: m for model_site 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_type 638s Target id: _diffrn_refln.hkl 638s Found explicit loop category alias: a for diffrn_refln 638s Target id: _space_group_symop.id 638s Target id: _cell.reciprocal_angle_beta 638s Found explicit loop category alias: c for cell 638s Target id: _refine_diff.density_rms 638s Target id: _cell.volume 638s Found explicit loop category alias: c for cell 638s Target id: _atom_sites_fract_transform.vector 638s Found explicit loop category alias: t for atom_sites_fract_transform 638s Target id: _refine_diff.density_max 638s Target id: _refln.f_meas_su 638s Target id: _refln.f_squared_calc 638s Target id: _cell.atomic_mass 638s Target id: _diffrn_reflns.limit_max 638s Found explicit loop category alias: t for diffrn_reflns 638s Target id: _refln.sin_theta_over_lambda 638s Found explicit loop category alias: r for refln 638s Target id: _atom_site_aniso.type_symbol 638s Target id: _model_site.adp_eigen_system 638s Target id: _space_group_symop.r 638s Target id: _cell.reciprocal_length_c 638s Target id: _space_group.multiplicity 638s Target id: _exptl_crystal.colour 638s Target id: _diffrn_reflns.limit_min 638s Found explicit loop category alias: t for diffrn_reflns 638s Target id: _atom_site_aniso.matrix_b 638s Found explicit loop category alias: a for atom_site_aniso 638s Target id: _atom_site.site_symmetry_multiplicity 638s Found explicit loop category alias: a for atom_site 638s Target id: _atom_sites_cartn_transform.mat_13 638s Target id: _refine_ls.r_factor_all 638s Target id: _space_group_symop.t 638s Target id: _reflns.limit_min 638s Found explicit loop category alias: t for reflns 638s Target id: atom_type 638s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 638s typelist = list() 638s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 638s print('names in cat = %s' % repr(__pyallitems)) 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('names in cat -> %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_atom_site.label'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range1 = range(len(ciffile[__pycitems[0]])) 638s for __pi1 in __loop_range1: 638s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 638s if type not in typelist: 638s typelist = drel_runtime.aug_append(typelist,type) 638s 638s 638s 638s for type in copy(typelist): 638s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 638s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 638s 638s 638s 638s Target id: _cell.reciprocal_vector_b 638s Found explicit loop category alias: c for cell 638s Target id: _atom_sites_cartn_transform.mat_23 638s Target id: _refln.b_calc 638s Target id: _atom_sites_cartn_transform.mat_22 638s Target id: _reflns_shell.d_res_limits 638s Found explicit loop category alias: s for reflns_shell 638s Target id: _model_site.type_symbol 638s Target id: _cell.convert_uiso_to_uij 638s Found explicit loop category alias: c for cell 638s Target id: _atom_site.cartn_xyz 638s Found explicit loop category alias: a for atom_site 638s Target id: _atom_sites_cartn_transform.mat_21 638s Target id: _cell.reciprocal_metric_tensor 638s Found explicit loop category alias: c for cell 638s Target id: _refine_diff.density_min 638s Target id: _cell.reciprocal_angle_alpha 638s Found explicit loop category alias: c for cell 638s Target id: _exptl_crystal.f_000 638s Target id: _atom_sites_cartn_transform.matrix 638s Target id: _refln.f_meas 638s Target id: _refln.intensity_calc 638s Target id: _atom_type.radius_contact 638s Target id: _geom_hbond.distance_dh 638s Found explicit loop category alias: g for geom_hbond 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_site 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_site 638s Target id: _space_group_symop.rt 638s Target id: _display_colour.rgb 638s Found explicit loop category alias: c for display_colour 638s Target id: model_site 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_type 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_type 638s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 638s atomlist = list() 638s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 638s print('names in cat = %s' % repr(__pyallitems)) 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('names in cat -> %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_atom_site.label'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range1 = range(len(ciffile[__pycitems[0]])) 638s for __pi1 in __loop_range1: 638s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 638s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 638s 638s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 638s 638s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 638s 638s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 638s 638s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 638s 638s 638s molelist = list() 638s dmin = ciffile['_geom.bond_distance_min'] 638s m = 0 638s n = 0 638s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 638s if m1!=0: 638s continue 638s 638s m = drel_runtime.aug_add(m,1) 638s 638s n = drel_runtime.aug_add(n,1) 638s 638s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 638s 638s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 638s 638s while True: 638s connect = "no" 638s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 638s if m2!=m: 638s continue 638s 638s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 638s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 638s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 638s print('names in cat = %s' % repr(__pyallitems)) 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('names in cat -> %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_space_group_symop.id'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range2 = range(len(ciffile[__pycitems[0]])) 638s for ns in __loop_range2: 638s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 638s bxyz,tran = Closest( axyz,a2,ciffile) 638s 638s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 638s 638s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 638s 638s if d>dmin and d %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_model_site.label'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range1 = range(len(ciffile[__pycitems[0]])) 638s for __pi1 in __loop_range1: 638s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 638s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 638s 638s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 638s print('names in cat = %s' % repr(__pyallitems)) 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('names in cat -> %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_model_site.label'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range2 = range(len(ciffile[__pycitems[0]])) 638s for __pi2 in __loop_range2: 638s if ciffile["_model_site.symop"][__pi2]!='1_555': 638s continue 638s 638s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 638s 638s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 638s 638s label = ciffile["_model_site.label"][__pi2] 638s 638s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 638s print('names in cat = %s' % repr(__pyallitems)) 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('names in cat -> %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_space_group_symop.id'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range3 = range(len(ciffile[__pycitems[0]])) 638s for ns in __loop_range3: 638s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 638s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 638s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 638s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 638s tran = list( StarList([i,j,k])) 638s bxyz = drel_runtime.drel_add(axyz,tran) 638s 638s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 638s 638s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 638s 638s if dradc: 638s continue 638s 638s 638s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 638s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 638s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 638s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 638s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 638s 638s 638s 638s 638s 638s 638s 638s 638s 638s 638s 638s 638s Target id: _atom_type.key 638s Target id: _atom_sites_cartn_transform.mat_32 638s Target id: _atom_type_scat.hi_ang_fox_coeffs 638s Found explicit loop category alias: t for atom_type_scat 638s Target id: geom_bond 638s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 638s dmin = ciffile['_geom.bond_distance_min'] 638s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 638s print('names in cat = %s' % repr(__pyallitems)) 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('names in cat -> %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_model_site.label'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range1 = range(len(ciffile[__pycitems[0]])) 638s for i in __loop_range1: 638s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 638s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 638s print('names in cat = %s' % repr(__pyallitems)) 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('names in cat -> %s' % repr(__pycitems)) 638s if len(__pycitems)==0: 638s __pydummy = ciffile['_model_site.label'] 638s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 638s print('After category creation, names in cat ->' + repr(__pycitems)) 638s 638s __loop_range2 = range(len(ciffile[__pycitems[0]])) 638s for j in __loop_range2: 638s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 638s continue 638s 638s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 638s 638s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 638s continue 638s 638s 638s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 638s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 638s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 638s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 638s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 638s 638s 638s 638s 638s 638s 638s Target id: _atom_sites_fract_transform.matrix 638s Found explicit loop category alias: a for atom_sites_fract_transform 638s Target id: _exptl_crystal_face.hkl 638s Found explicit loop category alias: f for exptl_crystal_face 638s Target id: _atom_sites_cartn_transform.mat_33 638s Target id: _cell.reciprocal_angle_gamma 638s Found explicit loop category alias: c for cell 638s Target id: _diffrn_orient_matrix.ubij 638s Found explicit loop category alias: o for diffrn_orient_matrix 638s Target id: _cell.reciprocal_vector_c 638s Found explicit loop category alias: c for cell 638s Target id: _diffrn_orient_refln.hkl 638s Found explicit loop category alias: a for diffrn_orient_refln 638s Target id: _atom_type_scat.dispersion_imag 638s Found explicit loop category alias: q for atom_type_scat 638s Target id: _atom_site.type_symbol 638s Target id: _model_site.radius_contact 638s Found explicit loop category alias: m for model_site 638s Found category used as item tag: subscribing 638s Set sub_subject to atom_type 638s Target id: _cell.reciprocal_vector_a 638s Found explicit loop category alias: c for cell 638s Target id: _exptl_crystal.density_diffrn 638s Target id: _cell.reciprocal_length_a 638s Target id: _diffrn_reflns_transf_matrix.tij 638s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 638s Target id: _atom_type.number_in_cell 638s Found explicit loop category alias: t for atom_type 638s Target id: _cell.vector_a 638s Target id: _refln.f_squared_meas 638s Target id: _cell.reciprocal_length_b 638s Target id: _model_site.adp_matrix_beta 638s Found explicit loop category alias: m for model_site 638s Set sub_subject to atom_site 638s Set sub_subject to space_group_symop 638s Target id: _atom_site.fract_xyz 638s Found explicit loop category alias: a for atom_site 638s Target id: _atom_type_scat.cromer_mann_coeffs 638s Found explicit loop category alias: t for atom_type_scat 638s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 638s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 638s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 638s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 638s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 638s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 638s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 638s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 638s def Symop (n,t,ciffile): 638s d = drel_runtime.drel_add(t,5) 638s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 638s 638s 638s return Symop 638s 638s Set sub_subject to space_group_symop 638s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 638s def SymEquiv (c,x,ciffile): 638s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 638s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 638s 638s 638s return SymEquiv 638s 638s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 638s def SymLat (s,ciffile): 638s if s[0]==' ': 638s v = StarList([5,5,5]) 638s 638s else: 638s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 638s 638s SymLat = numpy.subtract(v,5) 638s 638s 638s return SymLat 638s 638s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 638s def AtomType (s,ciffile): 638s m = len( s) 638s n = 1 638s 638s if m>1 and s[1] not in '0123456789': 638s n = 2 638s 638s 638s if m>2 and s[2] in '+-': 638s n = 3 638s 638s 638s if m>3 and s[3] in '+-': 638s n = 4 638s 638s 638s AtomType = s[0:n] 638s 638s 638s return AtomType 638s 638s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 638s def SymKey (s,ciffile): 638s if s=='.': 638s n = 1 638s 638s else: 638s n = int( s[0]) 638s 638s SymKey = n 638s 638s 638s return SymKey 638s 638s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 638s def SeitzFromJones (j,ciffile): 638s joneschrs = "123456xyz/,+- " 638s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 638s 638s axis = 0 638s 638s sign = 1 638s 638s inum = 0 638s 638s for i in range(0,numpy.subtract(len( j),1)+1,1): 638s c = j[i] 638s if c not in joneschrs: 638s print( 'illegal char in symmetry xyz') 638s 638s 638s if c==' ': 638s continue 638s 638s 638s if c==',': 638s axis = drel_runtime.aug_add(axis,1) 638s inum = 0 638s 638s sign = 1 638s 638s 638s elif c=='+': 638s sign = drel_runtime.drel_dot(+1,1) 638s 638s elif c=='-': 638s sign = drel_runtime.drel_dot(-1,1) 638s 638s elif c=='x': 638s s[axis,0] = sign 638s 638s elif c=='y': 638s s[axis,1] = sign 638s 638s elif c=='z': 638s s[axis,2] = sign 638s 638s else: 638s if inum==0: 638s m = int( c) 638s 638s if inum==1 and c!='/': 638s print( 'illegal num in symmetry xyz') 638s 638s 638s if inum==2: 638s n = int( c) 638s if n==5: 638s print( 'illegal translation in symmetry xyz') 638s 638s 638s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 638s 638s sign = 1 638s 638s 638s 638s inum = drel_runtime.aug_add(inum,1) 638s 638s 638s 638s 638s 638s SeitzFromJones = s 638s 638s 638s return SeitzFromJones 638s 638s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 638s def Closest (v,w,ciffile): 638s d = numpy.subtract(v,w) 638s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 638s 638s Closest = list( [drel_runtime.drel_add(v,t),t]) 638s 638s 638s return Closest 638s 638s All recursive calls will set allow_defaults to False 638s Recursion watch: call stack: ['_refln.F_calc'] 638s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 638s Executing function for _refln.f_calc: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 638s Aliases for _refln.f_complex: [] 638s Executing function for _refln.f_complex: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 638s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 638s Executing function for _refln.hkl: 638s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 638s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 638s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 638s Function passed variables 0 0 3 638s Function passed variables 0 1 1 638s Function passed variables 1 1 1 638s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.f_meas', '_refln.index_l'] 638s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 638s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl']} 638s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 638s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 638s Executing function for _refln.form_factor_table: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 638s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 638s Executing function for _refln.sin_theta_over_lambda: 638s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 638s Function passed variables array([0, 0, 3]) 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 638s Aliases for _cell.reciprocal_metric_tensor: [] 638s Executing function for _cell.reciprocal_metric_tensor: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 638s Aliases for _cell.reciprocal_vector_a: [] 638s Executing function for _cell.reciprocal_vector_a: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 638s Aliases for _cell.vector_b: [] 638s Executing function for _cell.vector_b: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 638s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 638s Executing function for _cell.orthogonal_matrix: 638s _cell.length_a: is_value False provide_value True value '11.520(12)' 638s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 638s Multiply 11.52 and 0.9998942911478927 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 638s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 638s Executing function for _cell.reciprocal_angle_gamma: 638s _cell.angle_alpha: is_value False provide_value True value '90.00000' 638s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 638s Multiply 6.123233995736766e-17 and -0.014539825647274367 638s _cell.angle_gamma: is_value False provide_value True value '90.00000' 638s _cell.angle_alpha: is_value False provide_value True value '90.00000' 638s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 638s Multiply 1.0 and 0.9998942911478927 638s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 638s Multiply 11.518782234023725 and 1.0 638s _cell.length_a: is_value False provide_value True value '11.520(12)' 638s Multiply -1 and 11.52 638s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 638s Multiply -11.52 and 0.9998942911478927 638s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 638s Multiply -11.518782234023725 and -1.6081226496766364e-16 638s _cell.length_b: is_value False provide_value True value '11.210(11)' 638s _cell.angle_alpha: is_value False provide_value True value '90.00000' 638s Multiply 11.21 and 1.0 638s _cell.length_a: is_value False provide_value True value '11.520(12)' 638s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 638s Multiply 11.52 and -0.014539825647274367 638s _cell.length_b: is_value False provide_value True value '11.210(11)' 638s _cell.angle_alpha: is_value False provide_value True value '90.00000' 638s Multiply 11.21 and 6.123233995736766e-17 638s _cell.length_c: is_value False provide_value True value '4.920(5)' 638s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 638s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 638s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 638s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 638s Executing function for _cell.vector_c: 638s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 638s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 638s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 638s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 638s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 638s _cell.volume: is_value False provide_value True value '635.3' 638s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 638s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 638s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 638s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 638s Aliases for _cell.reciprocal_vector_b: [] 638s Executing function for _cell.reciprocal_vector_b: 638s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 638s Aliases for _cell.vector_a: [] 638s Executing function for _cell.vector_a: 638s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 638s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 638s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 638s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 638s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 638s _cell.volume: is_value False provide_value True value '635.3' 638s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 638s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 638s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 638s Aliases for _cell.reciprocal_vector_c: [] 638s Executing function for _cell.reciprocal_vector_c: 638s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 638s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 638s _cell.volume: is_value False provide_value True value '635.3' 638s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 638s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 638s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 638s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 638s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 638s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 638s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 638s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 638s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 638s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 638s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 638s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 638s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 638s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 638s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 638s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 638s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 638s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 638s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 638s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 638s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 638s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 638s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 638s Function passed variables array([0, 1, 1]) 638s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 638s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 638s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 638s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 638s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 638s Function passed variables array([1, 1, 1]) 638s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 638s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 638s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 638s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 638s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 638s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_l'] 638s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 638s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 638s Function passed variables 0.30490917676688184 638s names in cat = {'_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.electron_count', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.display_colour', '_atom_type.radius_contact', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.key', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu'} 638s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type.oxidation_number'] 638s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 638s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 638s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 638s Derivation of _diffrn_radiation.probe failed, None returned 638s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 638s Derivation of _refln.form_factor_table failed, None returned 638s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 638s Derivation of _refln.f_complex failed, None returned 638s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 638s All recursive calls will set allow_defaults to True 638s Recursion watch: call stack: ['_refln.F_calc'] 638s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 638s Executing function for _refln.f_calc: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 638s Aliases for _refln.f_complex: [] 638s Executing function for _refln.f_complex: 638s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 638s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 638s Executing function for _refln.form_factor_table: 638s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 638s Function passed variables 0.30490917676688184 638s names in cat = {'_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.electron_count', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.display_colour', '_atom_type.radius_contact', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.key', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu'} 638s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type.oxidation_number'] 638s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 638s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 638s Set _diffrn_radiation.probe to derived value 'x-ray' 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 638s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 638s Executing function for _atom_type_scat.cromer_mann_coeffs: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 638s Aliases for _atom_type_scat.cromer_mann_c: [] 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 638s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 638s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 638s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 638s Aliases for _atom_type_scat.cromer_mann_a1: [] 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 638s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 638s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 638s Turning [0.2508, 0.2156, 0.003038] into string 638s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 638s Aliases for _atom_type_scat.cromer_mann_b1: [] 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 638s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 638s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 638s Turning [0.2508, 0.2156, 0.003038] into string 638s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 638s Aliases for _atom_type_scat.cromer_mann_a2: [] 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 638s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 638s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 638s Turning [0.2508, 0.2156, 0.003038] into string 638s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 638s Aliases for _atom_type_scat.cromer_mann_b2: [] 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 638s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 638s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 638s Turning [2.2868, 1.02, 0.322912] into string 638s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 638s Aliases for _atom_type_scat.cromer_mann_a3: [] 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 638s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 638s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 638s Turning [2.2868, 1.02, 0.322912] into string 638s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 638s Aliases for _atom_type_scat.cromer_mann_b3: [] 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 638s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3'] 638s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 638s Turning [2.2868, 1.02, 0.322912] into string 638s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 638s Aliases for _atom_type_scat.cromer_mann_a4: [] 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 638s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3'] 638s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 638s Turning [2.2868, 1.02, 0.322912] into string 638s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 638s Aliases for _atom_type_scat.cromer_mann_b4: [] 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 638s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3'] 638s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 638s Turning [2.2868, 1.02, 0.322912] into string 638s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 638s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 638s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 638s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 638s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3'] 638s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 638s Turning [2.2868, 1.02, 0.322912] into string 638s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda']} 638s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Multiply -1 and 13.2771 638s Multiply -13.2771 and 0.30490917676688184 638s Multiply -4.048309630851567 and 0.30490917676688184 638s Multiply 3.0485 and 0.29101898981592705 638s Multiply -1 and 5.7011 638s Multiply -5.7011 and 0.30490917676688184 638s Multiply -1.7383177076656702 and 0.30490917676688184 638s Multiply 2.2868 and 0.588587887901539 638s Multiply -1 and 0.3239 638s Multiply -0.3239 and 0.30490917676688184 638s Multiply -0.09876008235479304 and 0.30490917676688184 638s Multiply 1.5463 and 0.9703360197013864 638s Multiply -1 and 32.9089 638s Multiply -32.9089 and 0.30490917676688184 638s Multiply -10.034225607303638 and 0.30490917676688184 638s Multiply 0.867 and 0.04690985632547541 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 638s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Multiply -1 and 20.8439 638s Multiply -20.8439 and 0.30490917676688184 638s Multiply -6.355496389611209 and 0.30490917676688184 638s Multiply 2.31 and 0.1440133648720739 638s Multiply -1 and 10.2075 638s Multiply -10.2075 and 0.30490917676688184 638s Multiply -3.112360421847946 and 0.30490917676688184 638s Multiply 1.02 and 0.3871328922666993 638s Multiply -1 and 0.5687 638s Multiply -0.5687 and 0.30490917676688184 638s Multiply -0.1734018488273257 and 0.30490917676688184 638s Multiply 1.5886 and 0.9485015883890924 638s Multiply -1 and 51.6512 638s Multiply -51.6512 and 0.30490917676688184 638s Multiply -15.748924871021568 and 0.30490917676688184 638s Multiply 0.865 and 0.00821337203135163 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 638s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Multiply -1 and 10.5109 638s Multiply -10.5109 and 0.30490917676688184 638s Multiply -3.2048698660790182 and 0.30490917676688184 638s Multiply 0.493002 and 0.3763656132000125 638s Multiply -1 and 26.1257 638s Multiply -26.1257 and 0.30490917676688184 638s Multiply -7.965965679458525 and 0.30490917676688184 638s Multiply 0.322912 and 0.0881340756126474 638s Multiply -1 and 3.14236 638s Multiply -3.14236 and 0.30490917676688184 638s Multiply -0.9581344007051789 and 0.30490917676688184 638s Multiply 0.140191 and 0.7466610304373589 638s Multiply -1 and 57.7997 638s Multiply -57.7997 and 0.30490917676688184 638s Multiply -17.62365894437274 and 0.30490917676688184 638s Multiply 0.04081 and 0.004637335421289795 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Function passed variables 0.11099266814183358 638s names in cat = {'_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.electron_count', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.display_colour', '_atom_type.radius_contact', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.key', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu'} 638s names in cat -> ['_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number'] 638s _atom_type_scat.Cromer_Mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 638s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Multiply -1 and 13.2771 638s Multiply -13.2771 and 0.11099266814183358 638s Multiply -1.4736607541859386 and 0.11099266814183358 638s Multiply 3.0485 and 0.8491108472655889 638s Multiply -1 and 5.7011 638s Multiply -5.7011 and 0.11099266814183358 638s Multiply -0.6327803003434074 and 0.11099266814183358 638s Multiply 2.2868 and 0.9321756896230838 638s Multiply -1 and 0.3239 638s Multiply -0.3239 and 0.11099266814183358 638s Multiply -0.035950525211139894 and 0.11099266814183358 638s Multiply 1.5463 and 0.9960177057338953 638s Multiply -1 and 32.9089 638s Multiply -32.9089 and 0.11099266814183358 638s Multiply -3.6526466166127873 and 0.11099266814183358 638s Multiply 0.867 and 0.6666987436723893 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 638s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Multiply -1 and 20.8439 638s Multiply -20.8439 and 0.11099266814183358 638s Multiply -2.313520075481565 and 0.11099266814183358 638s Multiply 2.31 and 0.7735354603668174 638s Multiply -1 and 10.2075 638s Multiply -10.2075 and 0.11099266814183358 638s Multiply -1.1329576600577662 and 0.11099266814183358 638s Multiply 1.02 and 0.8818352837078964 638s Multiply -1 and 0.5687 638s Multiply -0.5687 and 0.11099266814183358 638s Multiply -0.06312153037226076 and 0.11099266814183358 638s Multiply 1.5886 and 0.9930184579202513 638s Multiply -1 and 51.6512 638s Multiply -51.6512 and 0.11099266814183358 638s Multiply -5.732904500727475 and 0.11099266814183358 638s Multiply 0.865 and 0.5292415332474727 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 638s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Multiply -1 and 10.5109 638s Multiply -10.5109 and 0.11099266814183358 638s Multiply -1.1666328355719984 and 0.11099266814183358 638s Multiply 0.493002 and 0.8785454022227172 638s Multiply -1 and 26.1257 638s Multiply -26.1257 and 0.11099266814183358 638s Multiply -2.8997611500731013 and 0.11099266814183358 638s Multiply 0.322912 and 0.7248052890535747 638s Multiply -1 and 3.14236 638s Multiply -3.14236 and 0.11099266814183358 638s Multiply -0.34877892066217214 and 0.11099266814183358 638s Multiply 0.140191 and 0.9620278265607721 638s Multiply -1 and 57.7997 638s Multiply -57.7997 and 0.11099266814183358 638s Multiply -6.4153429207975385 and 0.11099266814183358 638s Multiply 0.04081 and 0.49063440175116674 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Function passed variables 0.11971570659257974 638s names in cat = {'_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.electron_count', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.display_colour', '_atom_type.radius_contact', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.key', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu'} 638s names in cat -> ['_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number'] 638s _atom_type_scat.Cromer_Mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 638s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Multiply -1 and 13.2771 638s Multiply -13.2771 and 0.11971570659257974 638s Multiply -1.5894774080003407 and 0.11971570659257974 638s Multiply 3.0485 and 0.8267231443789187 638s Multiply -1 and 5.7011 638s Multiply -5.7011 and 0.11971570659257974 638s Multiply -0.6825112148549564 and 0.11971570659257974 638s Multiply 2.2868 and 0.9215416430914565 638s Multiply -1 and 0.3239 638s Multiply -0.3239 and 0.11971570659257974 638s Multiply -0.03877591736533658 and 0.11971570659257974 638s Multiply 1.5463 and 0.9953686714839597 638s Multiply -1 and 32.9089 638s Multiply -32.9089 and 0.11971570659257974 638s Multiply -3.9397122166845477 and 0.11971570659257974 638s Multiply 0.867 and 0.6239747152965281 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 638s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Multiply -1 and 20.8439 638s Multiply -20.8439 and 0.11971570659257974 638s Multiply -2.495342216645073 and 0.11971570659257974 638s Multiply 2.31 and 0.7417584286682923 638s Multiply -1 and 10.2075 638s Multiply -10.2075 and 0.11971570659257974 638s Multiply -1.2219980750437576 and 0.11971570659257974 638s Multiply 1.02 and 0.8639050923674326 638s Multiply -1 and 0.5687 638s Multiply -0.5687 and 0.11971570659257974 638s Multiply -0.0680823223392001 and 0.11971570659257974 638s Multiply 1.5886 and 0.9918826021322389 638s Multiply -1 and 51.6512 638s Multiply -51.6512 and 0.11971570659257974 638s Multiply -6.183459904354655 and 0.11971570659257974 638s Multiply 0.865 and 0.4769911834315142 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 638s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Multiply -1 and 10.5109 638s Multiply -10.5109 and 0.11971570659257974 638s Multiply -1.2583198204239463 and 0.11971570659257974 638s Multiply 0.493002 and 0.8601567435315477 638s Multiply -1 and 26.1257 638s Multiply -26.1257 and 0.11971570659257974 638s Multiply -3.1276566357257605 and 0.11971570659257974 638s Multiply 0.322912 and 0.6876814038335244 638s Multiply -1 and 3.14236 638s Multiply -3.14236 and 0.11971570659257974 638s Multiply -0.37618984776825887 and 0.11971570659257974 638s Multiply 0.140191 and 0.9559632257698577 638s Multiply -1 and 57.7997 638s Multiply -57.7997 and 0.11971570659257974 638s Multiply -6.919531926339132 and 0.11971570659257974 638s Multiply 0.04081 and 0.43675772011205416 638s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.f_meas', '_refln.index_l'] 638s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 638s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 638s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 638s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 638s names in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 638s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label'] 638s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 638s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 638s Executing function for _atom_site.site_symmetry_multiplicity: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 638s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 638s Executing function for _atom_site.fract_xyz: 638s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 638s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 638s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 638s Function passed variables 0.5505 0.6374 0.1605 638s Function passed variables 0.4009 0.5162 0.229 638s Function passed variables 0.2501 0.5707 0.6014 638s Function passed variables 0.417 0.693 0.4954 638s Function passed variables 0.3145 0.6704 0.6425 638s Function passed variables 0.2789 0.7488 0.8378 638s Function passed variables 0.3417 0.8529 0.8859 638s Function passed variables 0.4445 0.8778 0.7425 638s Function passed variables 0.4797 0.7975 0.5487 638s Function passed variables 0.4549 0.6092 0.2873 638s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x'] 638s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 638s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 638s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 638s Function passed variables [0.5505, 0.6374, 0.1605] 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.operation_xyz'] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 638s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 638s Aliases for _space_group_symop.r: [] 638s Executing function for _space_group_symop.r: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 638s Aliases for _space_group_symop.seitz_matrix: [] 638s Executing function for _space_group_symop.seitz_matrix: 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 638s Set _space_group_symop.operation_xyz to derived value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 638s Function passed variables '+x,+y,+z' 638s Multiply 1 and 1 638s Multiply 1 and 1 638s Multiply 1 and 1 638s Function passed variables '1/2-x,1/2+y,-z' 638s Multiply 1 and 1 638s Multiply -1 and 1 638s Multiply 1 and 1 638s Multiply 1 and 1 638s Multiply -1 and 1 638s Function passed variables '-x,-y,-z' 638s Multiply -1 and 1 638s Multiply -1 and 1 638s Multiply -1 and 1 638s Function passed variables '1/2+x,1/2-y,+z' 638s Multiply 1 and 1 638s Multiply 1 and 1 638s Multiply 1 and 1 638s Multiply -1 and 1 638s Multiply 1 and 1 638s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 638s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 638s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 638s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix']} 638s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 638s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 638s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 638s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 638s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 638s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 638s _space_group_symop.seitz_matrix: is_value False provide_value False value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r']} 638s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 638s Aliases for _space_group_symop.t: [] 638s Executing function for _space_group_symop.t: 638s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 638s Function passed variables array([[1., 0., 0., 0.], 638s [0., 1., 0., 0.], 638s [0., 0., 1., 0.], 638s [0., 0., 0., 1.]]) 638s Function passed variables array([[-1. , 0. , 0. , 0.5], 638s [ 0. , 1. , 0. , 0.5], 638s [ 0. , 0. , -1. , 0. ], 638s [ 0. , 0. , 0. , 1. ]]) 638s Function passed variables array([[-1., 0., 0., 0.], 638s [ 0., -1., 0., 0.], 638s [ 0., 0., -1., 0.], 638s [ 0., 0., 0., 1.]]) 638s Function passed variables array([[ 1. , 0. , 0. , 0.5], 638s [ 0. , -1. , 0. , 0.5], 638s [ 0. , 0. , 1. , 0. ], 638s [ 0. , 0. , 0. , 1. ]]) 638s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.seitz_matrix'] 638s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 638s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., 1., 0.], 638s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[ 1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 638s Aliases for _space_group.multiplicity: [] 638s Executing function for _space_group.multiplicity: 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 638s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s Set _space_group.multiplicity to derived value 4 638s Function passed variables [0.4009, 0.5162, 0.229] 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 638s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[1., 0., 0.], 638s [0., 1., 0.], 638s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., 1., 0.], 638s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[ 1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group.multiplicity: is_value True provide_value True value 4 638s Function passed variables [0.2501, 0.5707, 0.6014] 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 638s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[1., 0., 0.], 638s [0., 1., 0.], 638s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., 1., 0.], 638s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[ 1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group.multiplicity: is_value True provide_value True value 4 638s Function passed variables [0.417, 0.693, 0.4954] 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 638s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[1., 0., 0.], 638s [0., 1., 0.], 638s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., 1., 0.], 638s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[ 1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group.multiplicity: is_value True provide_value True value 4 638s Function passed variables [0.3145, 0.6704, 0.6425] 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 638s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[1., 0., 0.], 638s [0., 1., 0.], 638s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., 1., 0.], 638s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[ 1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group.multiplicity: is_value True provide_value True value 4 638s Function passed variables [0.2789, 0.7488, 0.8378] 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 638s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[1., 0., 0.], 638s [0., 1., 0.], 638s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., 1., 0.], 638s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[ 1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group.multiplicity: is_value True provide_value True value 4 638s Function passed variables [0.3417, 0.8529, 0.8859] 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 638s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[1., 0., 0.], 638s [0., 1., 0.], 638s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., 1., 0.], 638s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[ 1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group.multiplicity: is_value True provide_value True value 4 638s Function passed variables [0.4445, 0.8778, 0.7425] 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 638s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[1., 0., 0.], 638s [0., 1., 0.], 638s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., 1., 0.], 638s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[ 1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group.multiplicity: is_value True provide_value True value 4 638s Function passed variables [0.4797, 0.7975, 0.5487] 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 638s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[1., 0., 0.], 638s [0., 1., 0.], 638s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., 1., 0.], 638s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[ 1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group.multiplicity: is_value True provide_value True value 4 638s Function passed variables [0.4549, 0.6092, 0.2873] 638s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 638s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 638s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[1., 0., 0.], 638s [0., 1., 0.], 638s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., 1., 0.], 638s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[-1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 638s Multiply array([[ 1., 0., 0.], 638s [ 0., -1., 0.], 638s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 638s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 638s _space_group.multiplicity: is_value True provide_value True value 4 638s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_xyz'] 638s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 638s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 638s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 638s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 638s Multiply 4.0 and 1.0 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 638s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 638s Executing function for _atom_site.type_symbol: 638s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 638s Function passed variables 'o1' 638s Function passed variables 'o2' 638s Function passed variables 'o3' 638s Function passed variables 'c1' 638s Function passed variables 'c2' 638s Function passed variables 'c3' 638s Function passed variables 'c4' 638s Function passed variables 'c5' 638s Function passed variables 'c6' 638s Function passed variables 'c7' 638s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_xyz'] 638s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 638s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 638s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 638s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 638s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 638s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 638s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 638s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 638s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 638s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 638s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 638s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 638s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 638s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 638s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 638s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 638s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 638s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 638s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 638s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 638s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 638s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 638s Executing function for _atom_type_scat.dispersion: 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s Function passed variables 0.047 0.032 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 639s Aliases for _reflns.apply_dispersion_to_fcalc: [] 639s **Tried pullbacks, obtained for reflns {} 639s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 639s Function passed variables 0.017 0.009 639s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 639s Function passed variables 0.0 0.0 639s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 639s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_coeffs'] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 639s Turning [2.2868, 1.02, 0.322912] into string 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 639s Multiply 4.0 and (4.072055605205534+0.032j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 639s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 639s Executing function for _atom_site.tensor_beta: 639s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 639s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 639s Function passed variables 'o1' 'uani' 0.035 None 639s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 639s Aliases for _atom_site_aniso.matrix_u: [] 639s Executing function for _atom_site_aniso.matrix_u: 639s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 639s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 639s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 639s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 639s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 639s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 639s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 639s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 639s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 639s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 639s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 639s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 639s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 639s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 639s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 639s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23'] 639s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 639s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 639s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 639s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 639s Aliases for _cell.convert_uij_to_betaij: [] 639s Executing function for _cell.convert_uij_to_betaij: 639s Multiply 1.4142 and 3.141592653589793 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 639s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 639s Executing function for _cell.reciprocal_length_a: 639s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 639s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 639s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 639s Executing function for _cell.reciprocal_length_b: 639s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 639s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 639s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 639s Executing function for _cell.reciprocal_length_c: 639s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 639s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 639s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 639s [0. , 0.08920574, 0. ], 639s [0. , 0. , 0.20327278]]) 639s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Multiply matrix([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 639s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 639s [-0.00317061, 0.01307879, -0.00277429], 639s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Function passed variables 'o2' 'uiso' 0.033 None 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 639s Aliases for _cell.convert_uiso_to_uij: [] 639s Executing function for _cell.convert_uiso_to_uij: 639s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 639s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 639s Executing function for _cell.reciprocal_angle_beta: 639s _cell.angle_alpha: is_value False provide_value True value '90.00000' 639s _cell.angle_gamma: is_value False provide_value True value '90.00000' 639s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 639s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 639s _cell.angle_alpha: is_value False provide_value True value '90.00000' 639s _cell.angle_gamma: is_value False provide_value True value '90.00000' 639s Multiply 1.0 and 1.0 639s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 639s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 639s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 639s Executing function for _cell.reciprocal_angle_alpha: 639s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 639s _cell.angle_gamma: is_value False provide_value True value '90.00000' 639s Multiply -0.014539825647274367 and 6.123233995736766e-17 639s _cell.angle_alpha: is_value False provide_value True value '90.00000' 639s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 639s _cell.angle_gamma: is_value False provide_value True value '90.00000' 639s Multiply 0.9998942911478927 and 1.0 639s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 639s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 639s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 639s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 639s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 639s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 639s Multiply array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 639s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 639s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 639s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 639s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 639s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Function passed variables 'o3' 'uani' 0.043 None 639s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 639s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 639s Multiply array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 639s [-0.003, 0.033, -0.007], 639s [ 0.018, -0.007, 0.064]]) 639s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 639s [-0.00118898, 0.01307879, -0.00277429], 639s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Function passed variables 'c1' 'uani' 0.029 None 639s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 639s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 639s Multiply array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 639s [ 0. , 0.036, -0.004], 639s [ 0.005, -0.004, 0.023]]) 639s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 639s [ 0. , 0.01426777, -0.00158531], 639s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Function passed variables 'c2' 'uani' 0.031 None 639s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 639s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 639s Multiply array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 639s [ 0.003, 0.032, -0.007], 639s [ 0.003, -0.007, 0.035]]) 639s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 639s [ 0.00118898, 0.01268246, -0.00277429], 639s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Function passed variables 'c3' 'uani' 0.04 None 639s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 639s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 639s Multiply array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 639s [ 0.011, 0.041, -0.01 ], 639s [ 0.003, -0.01 , 0.035]]) 639s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 639s [ 0.0043596 , 0.0162494 , -0.00396327], 639s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Function passed variables 'c4' 'uani' 0.045 None 639s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 639s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 639s Multiply array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 639s [ 0.014, 0.034, -0.01 ], 639s [-0.006, -0.01 , 0.045]]) 639s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 639s [ 0.00554858, 0.01347511, -0.00396327], 639s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Function passed variables 'c5' 'uani' 0.045 None 639s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 639s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 639s Multiply array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 639s [ 0.011, 0.042, -0.01 ], 639s [-0.002, -0.01 , 0.035]]) 639s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 639s [ 0.0043596 , 0.01664573, -0.00396327], 639s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Function passed variables 'c6' 'uani' 0.038 None 639s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 639s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 639s Multiply array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 639s [ 0.003, 0.026, -0.005], 639s [-0.002, -0.005, 0.044]]) 639s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 639s [ 0.00118898, 0.0103045 , -0.00198163], 639s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Function passed variables 'c7' 'uani' 0.029 None 639s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 639s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 639s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 639s Multiply array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 639s [ 0.005, 0.028, -0.002], 639s [ 0.006, -0.002, 0.031]]) 639s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 639s [ 0.00198163, 0.01109715, -0.00079265], 639s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 639s [0. , 0.39632687, 0. ], 639s [0. , 0. , 0.90310853]]) 639s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site.fract_xyz'] 639s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t']} 639s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 639s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 639s Aliases for _space_group_symop.rt: [] 639s Executing function for _space_group_symop.rt: 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Function passed variables array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Function passed variables array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Function passed variables array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Function passed variables array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.seitz_matrix'] 639s _space_group_symop.r: is_value False provide_value False value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 639s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 639s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 639s Multiply 6.283185307179586 and 0.48150000000000004 639s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 639s Multiply 6.283185307179586 and -0.48150000000000004 639s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 639s Multiply 6.283185307179586 and -0.48150000000000004 639s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 639s Multiply 6.283185307179586 and 0.48150000000000004 639s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 639s Multiply 4.0 and (4.072055605205534+0.032j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 639s Multiply 6.283185307179586 and 0.687 639s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 639s Multiply 6.283185307179586 and -0.687 639s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 639s Multiply 6.283185307179586 and -0.687 639s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 639s Multiply 6.283185307179586 and 0.687 639s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 639s Multiply 4.0 and (4.072055605205534+0.032j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 639s Multiply 6.283185307179586 and 1.8042000000000002 639s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 639s Multiply 6.283185307179586 and -1.8042000000000002 639s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 639s Multiply 6.283185307179586 and -1.8042000000000002 639s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 639s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 639s Multiply 6.283185307179586 and 1.8042000000000002 639s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (2.474040613088555+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 639s Multiply 6.283185307179586 and 1.4862 639s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 639s Multiply 6.283185307179586 and -1.4862 639s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 639s Multiply 6.283185307179586 and -1.4862 639s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 639s Multiply 6.283185307179586 and 1.4862 639s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (2.474040613088555+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 639s Multiply 6.283185307179586 and 1.9274999999999998 639s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 639s Multiply 6.283185307179586 and -1.9274999999999998 639s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 639s Multiply 6.283185307179586 and -1.9274999999999998 639s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 639s Multiply 6.283185307179586 and 1.9274999999999998 639s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (2.474040613088555+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 639s Multiply 6.283185307179586 and 2.5134 639s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 639s Multiply 6.283185307179586 and -2.5134 639s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 639s Multiply 6.283185307179586 and -2.5134 639s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 639s Multiply 6.283185307179586 and 2.5134 639s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (2.474040613088555+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 639s Multiply 6.283185307179586 and 2.6577 639s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 639s Multiply 6.283185307179586 and -2.6577 639s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 639s Multiply 6.283185307179586 and -2.6577 639s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 639s Multiply 6.283185307179586 and 2.6577 639s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (2.474040613088555+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 639s Multiply 6.283185307179586 and 2.2275 639s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 639s Multiply 6.283185307179586 and -2.2275 639s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 639s Multiply 6.283185307179586 and -2.2275 639s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 639s Multiply 6.283185307179586 and 2.2275 639s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (2.474040613088555+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 639s Multiply 6.283185307179586 and 1.6461 639s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 639s Multiply 6.283185307179586 and -1.6461 639s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 639s Multiply 6.283185307179586 and -1.6461 639s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 639s Multiply 6.283185307179586 and 1.6461 639s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (2.474040613088555+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 639s Multiply 6.283185307179586 and 0.8619 639s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 639s Multiply 6.283185307179586 and -0.8619 639s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 639s Multiply 6.283185307179586 and -0.8619 639s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 639s Multiply -1 and array([0, 0, 3]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 639s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 639s Multiply 6.283185307179586 and 0.8619 639s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 639s _space_group.multiplicity: is_value True provide_value True value 4 639s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 639s names in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.matrix_U'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 639s Multiply 4.0 and (7.136183774059499+0.032j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 639s Multiply 6.283185307179586 and 0.7978999999999999 639s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 639s Multiply 6.283185307179586 and 0.9769 639s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 639s Multiply 6.283185307179586 and -0.7978999999999999 639s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 639s Multiply 6.283185307179586 and 0.023100000000000037 639s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 639s Multiply 4.0 and (7.136183774059499+0.032j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 639s Multiply 6.283185307179586 and 0.7452 639s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 639s Multiply 6.283185307179586 and 0.7872 639s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 639s Multiply 6.283185307179586 and -0.7452 639s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 639s Multiply 6.283185307179586 and 0.21280000000000002 639s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 639s Multiply 4.0 and (7.136183774059499+0.032j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 639s Multiply 6.283185307179586 and 1.1721 639s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 639s Multiply 6.283185307179586 and 0.46929999999999994 639s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 639s Multiply 6.283185307179586 and -1.1721 639s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 639s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 639s Multiply 6.283185307179586 and 0.5307000000000001 639s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.954241951340578+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 639s Multiply 6.283185307179586 and 1.1884 639s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 639s Multiply 6.283185307179586 and 0.6976 639s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 639s Multiply 6.283185307179586 and -1.1884 639s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 639s Multiply 6.283185307179586 and 0.30240000000000006 639s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.954241951340578+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 639s Multiply 6.283185307179586 and 1.3129 639s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 639s Multiply 6.283185307179586 and 0.5278999999999999 639s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 639s Multiply 6.283185307179586 and -1.3129 639s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 639s Multiply 6.283185307179586 and 0.47209999999999996 639s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.954241951340578+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.972555898138409 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 639s Multiply 6.283185307179586 and 1.5866 639s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.958730971732089 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 639s Multiply 6.283185307179586 and 0.41100000000000014 639s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.972555898138409 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 639s Multiply 6.283185307179586 and -1.5866 639s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.958730971732089 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 639s Multiply 6.283185307179586 and 0.589 639s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.954241951340578+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 639s Multiply 6.283185307179586 and 1.7388 639s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 639s Multiply 6.283185307179586 and 0.46699999999999997 639s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 639s Multiply 6.283185307179586 and -1.7388 639s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 639s Multiply 6.283185307179586 and 0.533 639s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.954241951340578+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.972403145927135 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 639s Multiply 6.283185307179586 and 1.6203 639s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 639s Multiply 6.283185307179586 and 0.6353000000000001 639s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.972403145927135 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 639s Multiply 6.283185307179586 and -1.6203 639s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 639s Multiply 6.283185307179586 and 0.3647 639s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.954241951340578+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 639s Multiply 6.283185307179586 and 1.3462 639s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 639s Multiply 6.283185307179586 and 0.7487999999999999 639s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 639s Multiply 6.283185307179586 and -1.3462 639s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 639s Multiply 6.283185307179586 and 0.2512 639s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.954241951340578+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 639s Multiply 6.283185307179586 and 0.8965 639s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 639s Multiply 6.283185307179586 and 0.8219 639s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 639s Multiply 6.283185307179586 and -0.8965 639s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 639s Multiply -1 and array([0, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 639s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 639s Multiply 6.283185307179586 and 0.17810000000000004 639s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 639s _space_group.multiplicity: is_value True provide_value True value 4 639s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 639s names in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 639s names in cat -> ['_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.matrix_U'] 639s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 639s Multiply 4.0 and (7.0055715899384134+0.032j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 639s Multiply 6.283185307179586 and 1.3484 639s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 639s Multiply 6.283185307179586 and 0.9264 639s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 639s Multiply 6.283185307179586 and -1.3484 639s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 639s [-0.00122291, 0.00518347, -0.00250548], 639s [ 0.00592163, -0.00250548, 0.03507102]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 639s Multiply 6.283185307179586 and 1.0736 639s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 639s Multiply 4.0 and (7.0055715899384134+0.032j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 639s Multiply 6.283185307179586 and 1.1461000000000001 639s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 639s Multiply 6.283185307179586 and 0.8863 639s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 639s Multiply 6.283185307179586 and -1.1461000000000001 639s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 639s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 639s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 639s Multiply 6.283185307179586 and 1.1137000000000001 639s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 639s Multiply 4.0 and (7.0055715899384134+0.032j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 639s Multiply 6.283185307179586 and 1.4222000000000001 639s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 639s Multiply 6.283185307179586 and 0.7192 639s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 639s Multiply 6.283185307179586 and -1.4222000000000001 639s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 639s [-0.00045859, 0.00518347, -0.00250548], 639s [ 0.00626996, -0.00250548, 0.05219872]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 639s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 639s Multiply 6.283185307179586 and 1.2808000000000002 639s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.815547239854071+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 639s Multiply 6.283185307179586 and 1.6054 639s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.965677067624235 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 639s Multiply 6.283185307179586 and 0.7806 639s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 639s Multiply 6.283185307179586 and -1.6054 639s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 639s [ 0. , 0.0056547 , -0.0014317 ], 639s [ 0.00174166, -0.0014317 , 0.01875892]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.965677067624235 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 639s Multiply 6.283185307179586 and 1.2194 639s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.815547239854071+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 639s Multiply 6.283185307179586 and 1.6274 639s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 639s Multiply 6.283185307179586 and 0.7133999999999999 639s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 639s Multiply 6.283185307179586 and -1.6274 639s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 639s [ 0.00045859, 0.0050264 , -0.00250548], 639s [ 0.00104499, -0.00250548, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 639s Multiply 6.283185307179586 and 1.2866 639s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.815547239854071+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 639s Multiply 6.283185307179586 and 1.8655 639s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 639s Multiply 6.283185307179586 and 0.6321000000000002 639s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 639s Multiply 6.283185307179586 and -1.8655 639s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 639s [ 0.00168151, 0.00644007, -0.00357926], 639s [ 0.00104499, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 639s Multiply 6.283185307179586 and 1.3679 639s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.815547239854071+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 639s Multiply 6.283185307179586 and 2.0805 639s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 639s Multiply 6.283185307179586 and 0.6253000000000001 639s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 639s Multiply 6.283185307179586 and -2.0805 639s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 639s [ 0.0021401 , 0.00534055, -0.00357926], 639s [-0.00208999, -0.00357926, 0.03670223]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 639s Multiply 6.283185307179586 and 1.3747 639s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.815547239854071+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 639s Multiply 6.283185307179586 and 2.0648 639s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 639s Multiply 6.283185307179586 and 0.6908 639s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 639s Multiply 6.283185307179586 and -2.0648 639s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 639s [ 0.00168151, 0.00659715, -0.00357926], 639s [-0.00069666, -0.00357926, 0.02854618]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 639s Multiply 6.283185307179586 and 1.3092000000000001 639s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.815547239854071+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 639s Multiply 6.283185307179586 and 1.8259 639s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 639s Multiply 6.283185307179586 and 0.7690999999999999 639s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 639s Multiply 6.283185307179586 and -1.8259 639s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 639s [ 0.00045859, 0.00408395, -0.00178963], 639s [-0.00069666, -0.00178963, 0.03588662]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 639s Multiply 6.283185307179586 and 1.2309 639s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 639s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 639s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 639s Multiply 4.0 and 1.0 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 639s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 639s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 639s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 639s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 639s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 639s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 639s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 639s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 639s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 639s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 639s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 639s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 639s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 639s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 639s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 639s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 639s Multiply 4.0 and (4.815547239854071+0.009j) 639s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 639s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 639s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) 639s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[1., 0., 0.], 639s [0., 1., 0.], 639s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 639s Multiply 6.283185307179586 and 1.3514 639s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., 1., 0.], 639s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 639s Multiply 6.283185307179586 and 0.8669999999999999 639s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) 639s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[-1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 639s Multiply 6.283185307179586 and -1.3514 639s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 639s Multiply -1 and array([1, 1, 1]) 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 639s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 639s [ 0.00076432, 0.0043981 , -0.00071585], 639s [ 0.00208999, -0.00071585, 0.02528376]]) 639s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) 639s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 639s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 639s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 639s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 639s Multiply array([[ 1., 0., 0.], 639s [ 0., -1., 0.], 639s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 639s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 639s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 639s Multiply 6.283185307179586 and 1.133 639s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 639s _space_group.multiplicity: is_value True provide_value True value 4 639s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.form_factor_table', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.f_meas', '_refln.index_l'] 639s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 639s _refln.f_complex: is_value True provide_value True value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 639s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 642s .Set _refln.f_complex to derived value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 642s Function passed variables (-24.483011935688936-0.1453151387314724j) 642s Function passed variables (-32.10013070476692-0.022105624142555236j) 642s Function passed variables (6.968572973478578+0.035679441751802266j) 642s Adding _refln.f_calc, found pre-existing names: ['_refln.f_complex', '_refln.index_h', '_refln.form_factor_table', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.f_meas', '_refln.index_l'] 642s _refln.f_complex: is_value True provide_value False value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 642s Turning [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] into string 642s _refln.f_calc: is_value True provide_value False value [24.48344317968025, 32.100138316239985, 6.9686643131420665] 642s Turning [24.48344317968025, 32.100138316239985, 6.9686643131420665] into string 642s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc'], 9: ['_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt']} 642s Set _refln.F_calc to derived value [24.48344317968025, 32.100138316239985, 6.9686643131420665] 642s CIF_CORE3.0.06 is a DDLm dictionary 642s Import mode All applied to following frames 642s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 642s COM_VAL1.4.05 is a DDLm dictionary 642s Import mode All applied to following frames 642s [] 642s Loopable cats:[] 642s Expansion list:{} 642s Expansion cat/obj values: {} 642s Keys for categories{} 642s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 642s TEMPL_ATTR1.4.08 is a DDLm dictionary 642s Import mode All applied to following frames 642s [] 642s Loopable cats:[] 642s Expansion list:{} 642s Expansion cat/obj values: {} 642s Keys for categories{} 642s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 642s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 642s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 642s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 642s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 642s Doing full dictionary initialisation 642s Target id: _cell.reciprocal_orthogonal_matrix 642s Target id: _refln.f_complex 642s Found explicit loop category alias: r for refln 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_type_scat 642s Target id: _refln.b_meas 642s Target id: _atom_sites_cartn_transform.mat_12 642s Target id: _geom_hbond.angle_dha 642s Found explicit loop category alias: a for geom_hbond 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_site 642s Target id: _refln.d_spacing 642s Target id: geom_torsion 642s Syntax error at position 1410, line 43182 token =, value = 642s Surrounding text: .atom_site_label_1 = m1.label 642s .atom_site_label_2 *= m2.label 642s .atom_site_label_3 = m3.label 642s 642s Syntax error in method for geom_torsion; leaving as is 642s ("", 'SyntaxError()') 642s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 642s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 642s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 642s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 642s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 642s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 642s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 642s tok = call_errorfunc(self.errorfunc, errtoken, self) 642s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 642s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 642s r = errorfunc(token) 642s ^^^^^^^^^^^^^^^^ 642s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 642s raise SyntaxError 642s None 642s Target id: geom_angle 642s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 642s dmin = ciffile['_geom.bond_distance_min'] 642s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_model_site.label'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range1 = range(len(ciffile[__pycitems[0]])) 642s for i in __loop_range1: 642s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 642s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_model_site.label'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range2 = range(len(ciffile[__pycitems[0]])) 642s for j in __loop_range2: 642s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 642s continue 642s 642s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 642s 642s d1 = numpy.linalg.norm( v1) 642s 642s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 642s continue 642s 642s 642s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 642s 642s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_model_site.label'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range3 = range(len(ciffile[__pycitems[0]])) 642s __loop_range3 = [a for a in __loop_range3 if a > j] 642s for k in __loop_range3: 642s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 642s continue 642s 642s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 642s 642s d2 = numpy.linalg.norm( v2) 642s 642s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 642s continue 642s 642s 642s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 642s 642s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 642s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 642s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 642s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 642s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 642s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 642s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 642s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 642s 642s 642s 642s 642s 642s 642s 642s 642s Target id: _cell.convert_uij_to_betaij 642s Found explicit loop category alias: c for cell 642s Target id: _cell.orthogonal_matrix 642s Found explicit loop category alias: c for cell 642s Target id: _refln.form_factor_table 642s Found explicit loop category alias: r for refln 642s Target id: _geom_contact.distance 642s Found explicit loop category alias: c for geom_contact 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_site 642s Target id: _cell.vector_b 642s Target id: _geom_bond.distance 642s Found explicit loop category alias: b for geom_bond 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_site 642s Target id: _refln.a_meas 642s Target id: _cell.metric_tensor 642s Found explicit loop category alias: c for cell 642s Target id: _atom_type_scat.dispersion_real 642s Found explicit loop category alias: q for atom_type_scat 642s Target id: _refln.f_squared_meas_su 642s Target id: _cell.vector_c 642s Target id: _cell_measurement_refln.hkl 642s Found explicit loop category alias: c for cell_measurement_refln 642s Target id: _atom_sites_cartn_transform.vector 642s Target id: _refln.hkl 642s Found explicit loop category alias: r for refln 642s Target id: _diffrn_standard_refln.hkl 642s Found explicit loop category alias: d for diffrn_standard_refln 642s Target id: _refln.phase_calc 642s Target id: _space_group.crystal_system 642s Target id: _model_site.fract_xyz 642s Found explicit loop category alias: m for model_site 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_site 642s Target id: _refln.a_calc 642s Target id: _atom_sites_cartn_transform.mat_31 642s Target id: _atom_sites_cartn_transform.mat_11 642s Target id: _model_site.radius_bond 642s Found explicit loop category alias: m for model_site 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_type 642s Target id: _diffrn_refln.hkl 642s Found explicit loop category alias: a for diffrn_refln 642s Target id: _space_group_symop.id 642s Target id: _cell.reciprocal_angle_beta 642s Found explicit loop category alias: c for cell 642s Target id: _refine_diff.density_rms 642s Target id: _cell.volume 642s Found explicit loop category alias: c for cell 642s Target id: _atom_sites_fract_transform.vector 642s Found explicit loop category alias: t for atom_sites_fract_transform 642s Target id: _refine_diff.density_max 642s Target id: _refln.f_meas_su 642s Target id: _refln.f_squared_calc 642s Target id: _cell.atomic_mass 642s Target id: _diffrn_reflns.limit_max 642s Found explicit loop category alias: t for diffrn_reflns 642s Target id: _refln.sin_theta_over_lambda 642s Found explicit loop category alias: r for refln 642s Target id: _atom_site_aniso.type_symbol 642s Target id: _model_site.adp_eigen_system 642s Target id: _space_group_symop.r 642s Target id: _cell.reciprocal_length_c 642s Target id: _space_group.multiplicity 642s Target id: _exptl_crystal.colour 642s Target id: _diffrn_reflns.limit_min 642s Found explicit loop category alias: t for diffrn_reflns 642s Target id: _atom_site_aniso.matrix_b 642s Found explicit loop category alias: a for atom_site_aniso 642s Target id: _atom_site.site_symmetry_multiplicity 642s Found explicit loop category alias: a for atom_site 642s Target id: _atom_sites_cartn_transform.mat_13 642s Target id: _refine_ls.r_factor_all 642s Target id: _space_group_symop.t 642s Target id: _reflns.limit_min 642s Found explicit loop category alias: t for reflns 642s Target id: atom_type 642s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 642s typelist = list() 642s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_atom_site.label'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range1 = range(len(ciffile[__pycitems[0]])) 642s for __pi1 in __loop_range1: 642s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 642s if type not in typelist: 642s typelist = drel_runtime.aug_append(typelist,type) 642s 642s 642s 642s for type in copy(typelist): 642s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 642s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 642s 642s 642s 642s Target id: _cell.reciprocal_vector_b 642s Found explicit loop category alias: c for cell 642s Target id: _atom_sites_cartn_transform.mat_23 642s Target id: _refln.b_calc 642s Target id: _atom_sites_cartn_transform.mat_22 642s Target id: _reflns_shell.d_res_limits 642s Found explicit loop category alias: s for reflns_shell 642s Target id: _model_site.type_symbol 642s Target id: _cell.convert_uiso_to_uij 642s Found explicit loop category alias: c for cell 642s Target id: _atom_site.cartn_xyz 642s Found explicit loop category alias: a for atom_site 642s Target id: _atom_sites_cartn_transform.mat_21 642s Target id: _cell.reciprocal_metric_tensor 642s Found explicit loop category alias: c for cell 642s Target id: _refine_diff.density_min 642s Target id: _cell.reciprocal_angle_alpha 642s Found explicit loop category alias: c for cell 642s Target id: _exptl_crystal.f_000 642s Target id: _atom_sites_cartn_transform.matrix 642s Target id: _refln.f_meas 642s Target id: _refln.intensity_calc 642s Target id: _atom_type.radius_contact 642s Target id: _geom_hbond.distance_dh 642s Found explicit loop category alias: g for geom_hbond 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_site 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_site 642s Target id: _space_group_symop.rt 642s Target id: _display_colour.rgb 642s Found explicit loop category alias: c for display_colour 642s Target id: model_site 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_type 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_type 642s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 642s atomlist = list() 642s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_atom_site.label'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range1 = range(len(ciffile[__pycitems[0]])) 642s for __pi1 in __loop_range1: 642s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 642s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 642s 642s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 642s 642s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 642s 642s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 642s 642s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 642s 642s 642s molelist = list() 642s dmin = ciffile['_geom.bond_distance_min'] 642s m = 0 642s n = 0 642s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 642s if m1!=0: 642s continue 642s 642s m = drel_runtime.aug_add(m,1) 642s 642s n = drel_runtime.aug_add(n,1) 642s 642s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 642s 642s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 642s 642s while True: 642s connect = "no" 642s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 642s if m2!=m: 642s continue 642s 642s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 642s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 642s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_space_group_symop.id'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range2 = range(len(ciffile[__pycitems[0]])) 642s for ns in __loop_range2: 642s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 642s bxyz,tran = Closest( axyz,a2,ciffile) 642s 642s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 642s 642s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 642s 642s if d>dmin and d %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_model_site.label'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range1 = range(len(ciffile[__pycitems[0]])) 642s for __pi1 in __loop_range1: 642s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 642s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 642s 642s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_model_site.label'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range2 = range(len(ciffile[__pycitems[0]])) 642s for __pi2 in __loop_range2: 642s if ciffile["_model_site.symop"][__pi2]!='1_555': 642s continue 642s 642s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 642s 642s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 642s 642s label = ciffile["_model_site.label"][__pi2] 642s 642s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_space_group_symop.id'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range3 = range(len(ciffile[__pycitems[0]])) 642s for ns in __loop_range3: 642s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 642s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 642s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 642s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 642s tran = list( StarList([i,j,k])) 642s bxyz = drel_runtime.drel_add(axyz,tran) 642s 642s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 642s 642s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 642s 642s if dradc: 642s continue 642s 642s 642s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 642s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 642s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 642s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 642s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 642s 642s 642s 642s 642s 642s 642s 642s 642s 642s 642s 642s 642s Target id: _atom_type.key 642s Target id: _atom_sites_cartn_transform.mat_32 642s Target id: _atom_type_scat.hi_ang_fox_coeffs 642s Found explicit loop category alias: t for atom_type_scat 642s Target id: geom_bond 642s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 642s dmin = ciffile['_geom.bond_distance_min'] 642s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_model_site.label'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range1 = range(len(ciffile[__pycitems[0]])) 642s for i in __loop_range1: 642s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 642s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 642s print('names in cat = %s' % repr(__pyallitems)) 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('names in cat -> %s' % repr(__pycitems)) 642s if len(__pycitems)==0: 642s __pydummy = ciffile['_model_site.label'] 642s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 642s print('After category creation, names in cat ->' + repr(__pycitems)) 642s 642s __loop_range2 = range(len(ciffile[__pycitems[0]])) 642s for j in __loop_range2: 642s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 642s continue 642s 642s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 642s 642s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 642s continue 642s 642s 642s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 642s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 642s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 642s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 642s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 642s 642s 642s 642s 642s 642s 642s Target id: _atom_sites_fract_transform.matrix 642s Found explicit loop category alias: a for atom_sites_fract_transform 642s Target id: _exptl_crystal_face.hkl 642s Found explicit loop category alias: f for exptl_crystal_face 642s Target id: _atom_sites_cartn_transform.mat_33 642s Target id: _cell.reciprocal_angle_gamma 642s Found explicit loop category alias: c for cell 642s Target id: _diffrn_orient_matrix.ubij 642s Found explicit loop category alias: o for diffrn_orient_matrix 642s Target id: _cell.reciprocal_vector_c 642s Found explicit loop category alias: c for cell 642s Target id: _diffrn_orient_refln.hkl 642s Found explicit loop category alias: a for diffrn_orient_refln 642s Target id: _atom_type_scat.dispersion_imag 642s Found explicit loop category alias: q for atom_type_scat 642s Target id: _atom_site.type_symbol 642s Target id: _model_site.radius_contact 642s Found explicit loop category alias: m for model_site 642s Found category used as item tag: subscribing 642s Set sub_subject to atom_type 642s Target id: _cell.reciprocal_vector_a 642s Found explicit loop category alias: c for cell 642s Target id: _exptl_crystal.density_diffrn 642s Target id: _cell.reciprocal_length_a 642s Target id: _diffrn_reflns_transf_matrix.tij 642s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 642s Target id: _atom_type.number_in_cell 642s Found explicit loop category alias: t for atom_type 642s Target id: _cell.vector_a 642s Target id: _refln.f_squared_meas 642s Target id: _cell.reciprocal_length_b 642s Target id: _model_site.adp_matrix_beta 642s Found explicit loop category alias: m for model_site 642s Set sub_subject to atom_site 642s Set sub_subject to space_group_symop 642s Target id: _atom_site.fract_xyz 642s Found explicit loop category alias: a for atom_site 642s Target id: _atom_type_scat.cromer_mann_coeffs 642s Found explicit loop category alias: t for atom_type_scat 642s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 642s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 642s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 642s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 642s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 642s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 642s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 642s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 642s def Symop (n,t,ciffile): 642s d = drel_runtime.drel_add(t,5) 642s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 642s 642s 642s return Symop 642s 642s Set sub_subject to space_group_symop 642s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 642s def SymEquiv (c,x,ciffile): 642s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 642s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 642s 642s 642s return SymEquiv 642s 642s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 642s def SymLat (s,ciffile): 642s if s[0]==' ': 642s v = StarList([5,5,5]) 642s 642s else: 642s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 642s 642s SymLat = numpy.subtract(v,5) 642s 642s 642s return SymLat 642s 642s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 642s def AtomType (s,ciffile): 642s m = len( s) 642s n = 1 642s 642s if m>1 and s[1] not in '0123456789': 642s n = 2 642s 642s 642s if m>2 and s[2] in '+-': 642s n = 3 642s 642s 642s if m>3 and s[3] in '+-': 642s n = 4 642s 642s 642s AtomType = s[0:n] 642s 642s 642s return AtomType 642s 642s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 642s def SymKey (s,ciffile): 642s if s=='.': 642s n = 1 642s 642s else: 642s n = int( s[0]) 642s 642s SymKey = n 642s 642s 642s return SymKey 642s 642s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 643s def SeitzFromJones (j,ciffile): 643s joneschrs = "123456xyz/,+- " 643s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 643s 643s axis = 0 643s 643s sign = 1 643s 643s inum = 0 643s 643s for i in range(0,numpy.subtract(len( j),1)+1,1): 643s c = j[i] 643s if c not in joneschrs: 643s print( 'illegal char in symmetry xyz') 643s 643s 643s if c==' ': 643s continue 643s 643s 643s if c==',': 643s axis = drel_runtime.aug_add(axis,1) 643s inum = 0 643s 643s sign = 1 643s 643s 643s elif c=='+': 643s sign = drel_runtime.drel_dot(+1,1) 643s 643s elif c=='-': 643s sign = drel_runtime.drel_dot(-1,1) 643s 643s elif c=='x': 643s s[axis,0] = sign 643s 643s elif c=='y': 643s s[axis,1] = sign 643s 643s elif c=='z': 643s s[axis,2] = sign 643s 643s else: 643s if inum==0: 643s m = int( c) 643s 643s if inum==1 and c!='/': 643s print( 'illegal num in symmetry xyz') 643s 643s 643s if inum==2: 643s n = int( c) 643s if n==5: 643s print( 'illegal translation in symmetry xyz') 643s 643s 643s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 643s 643s sign = 1 643s 643s 643s 643s inum = drel_runtime.aug_add(inum,1) 643s 643s 643s 643s 643s 643s SeitzFromJones = s 643s 643s 643s return SeitzFromJones 643s 643s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 643s def Closest (v,w,ciffile): 643s d = numpy.subtract(v,w) 643s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 643s 643s Closest = list( [drel_runtime.drel_add(v,t),t]) 643s 643s 643s return Closest 643s 643s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 643s All recursive calls will set allow_defaults to False 643s Recursion watch: call stack: ['_atom_type.number_in_cell'] 643s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 643s Executing function for _atom_type.number_in_cell: 643s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 643s Function passed variables 'o' 643s names in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 643s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label'] 643s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 643s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 643s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 643s Executing function for _atom_site.type_symbol: 643s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 643s Function passed variables 'o1' 643s Function passed variables 'o2' 643s Function passed variables 'o3' 643s Function passed variables 'c1' 643s Function passed variables 'c2' 643s Function passed variables 'c3' 643s Function passed variables 'c4' 643s Function passed variables 'c5' 643s Function passed variables 'c6' 643s Function passed variables 'c7' 643s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x'] 643s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 643s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 643s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 643s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 643s Executing function for _atom_site.site_symmetry_multiplicity: 643s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 643s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 643s Executing function for _atom_site.fract_xyz: 643s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 643s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 643s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 643s Function passed variables 0.5505 0.6374 0.1605 643s Function passed variables 0.4009 0.5162 0.229 643s Function passed variables 0.2501 0.5707 0.6014 643s Function passed variables 0.417 0.693 0.4954 643s Function passed variables 0.3145 0.6704 0.6425 643s Function passed variables 0.2789 0.7488 0.8378 643s Function passed variables 0.3417 0.8529 0.8859 643s Function passed variables 0.4445 0.8778 0.7425 643s Function passed variables 0.4797 0.7975 0.5487 643s Function passed variables 0.4549 0.6092 0.2873 643s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_x'] 643s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 643s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 643s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 643s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 643s Function passed variables [0.5505, 0.6374, 0.1605] 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.operation_xyz'] 643s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 643s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 643s Aliases for _space_group_symop.r: [] 643s Executing function for _space_group_symop.r: 643s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 643s Aliases for _space_group_symop.seitz_matrix: [] 643s Executing function for _space_group_symop.seitz_matrix: 643s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 643s Function passed variables '+x,+y,+z' 643s Multiply 1 and 1 643s Multiply 1 and 1 643s Multiply 1 and 1 643s Function passed variables '1/2-x,1/2+y,-z' 643s Multiply 1 and 1 643s Multiply -1 and 1 643s Multiply 1 and 1 643s Multiply 1 and 1 643s Multiply -1 and 1 643s Function passed variables '-x,-y,-z' 643s Multiply -1 and 1 643s Multiply -1 and 1 643s Multiply -1 and 1 643s Function passed variables '1/2+x,1/2-y,+z' 643s Multiply 1 and 1 643s Multiply 1 and 1 643s Multiply 1 and 1 643s Multiply -1 and 1 643s Multiply 1 and 1 643s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 643s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 643s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 643s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 643s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 643s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 643s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 643s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 643s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 643s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 643s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 643s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 643s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 643s Aliases for _space_group_symop.t: [] 643s Executing function for _space_group_symop.t: 643s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 643s Function passed variables array([[1., 0., 0., 0.], 643s [0., 1., 0., 0.], 643s [0., 0., 1., 0.], 643s [0., 0., 0., 1.]]) 643s Function passed variables array([[-1. , 0. , 0. , 0.5], 643s [ 0. , 1. , 0. , 0.5], 643s [ 0. , 0. , -1. , 0. ], 643s [ 0. , 0. , 0. , 1. ]]) 643s Function passed variables array([[-1., 0., 0., 0.], 643s [ 0., -1., 0., 0.], 643s [ 0., 0., -1., 0.], 643s [ 0., 0., 0., 1.]]) 643s Function passed variables array([[ 1. , 0. , 0. , 0.5], 643s [ 0. , -1. , 0. , 0.5], 643s [ 0. , 0. , 1. , 0. ], 643s [ 0. , 0. , 0. , 1. ]]) 643s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 643s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 643s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., 1., 0.], 643s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[ 1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 643s Aliases for _space_group.multiplicity: [] 643s Executing function for _space_group.multiplicity: 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 643s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s Set _space_group.multiplicity to derived value 4 643s Function passed variables [0.4009, 0.5162, 0.229] 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 643s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[1., 0., 0.], 643s [0., 1., 0.], 643s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., 1., 0.], 643s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[ 1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group.multiplicity: is_value True provide_value True value 4 643s Function passed variables [0.2501, 0.5707, 0.6014] 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 643s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[1., 0., 0.], 643s [0., 1., 0.], 643s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., 1., 0.], 643s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[ 1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group.multiplicity: is_value True provide_value True value 4 643s Function passed variables [0.417, 0.693, 0.4954] 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 643s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[1., 0., 0.], 643s [0., 1., 0.], 643s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., 1., 0.], 643s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[ 1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group.multiplicity: is_value True provide_value True value 4 643s Function passed variables [0.3145, 0.6704, 0.6425] 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 643s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[1., 0., 0.], 643s [0., 1., 0.], 643s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., 1., 0.], 643s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[ 1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group.multiplicity: is_value True provide_value True value 4 643s Function passed variables [0.2789, 0.7488, 0.8378] 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 643s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[1., 0., 0.], 643s [0., 1., 0.], 643s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., 1., 0.], 643s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[ 1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group.multiplicity: is_value True provide_value True value 4 643s Function passed variables [0.3417, 0.8529, 0.8859] 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 643s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[1., 0., 0.], 643s [0., 1., 0.], 643s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., 1., 0.], 643s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[ 1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group.multiplicity: is_value True provide_value True value 4 643s Function passed variables [0.4445, 0.8778, 0.7425] 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 643s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[1., 0., 0.], 643s [0., 1., 0.], 643s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., 1., 0.], 643s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[ 1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group.multiplicity: is_value True provide_value True value 4 643s Function passed variables [0.4797, 0.7975, 0.5487] 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 643s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[1., 0., 0.], 643s [0., 1., 0.], 643s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., 1., 0.], 643s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[ 1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group.multiplicity: is_value True provide_value True value 4 643s Function passed variables [0.4549, 0.6092, 0.2873] 643s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 643s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 643s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[1., 0., 0.], 643s [0., 1., 0.], 643s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., 1., 0.], 643s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[-1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 643s Multiply array([[ 1., 0., 0.], 643s [ 0., -1., 0.], 643s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 643s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 643s _space_group.multiplicity: is_value True provide_value True value 4 643s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site.fract_xyz'] 643s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 643s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 643s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Multiply 1.0 and 4.0 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 643s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Multiply 1.0 and 4.0 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 643s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Multiply 1.0 and 4.0 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s Function passed variables 'c' 643s names in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 643s names in cat -> ['_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label'] 643s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 643s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Multiply 1.0 and 4.0 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 643s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Multiply 1.0 and 4.0 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 643s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Multiply 1.0 and 4.0 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 643s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Multiply 1.0 and 4.0 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 643s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Multiply 1.0 and 4.0 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 643s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Multiply 1.0 and 4.0 643s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 643s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 643s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 643s Multiply 1.0 and 4.0 643s Function passed variables 'h' 644s xnames in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 644s names in cat -> ['_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label'] 644s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 644s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 644s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 644s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 644s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 644s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 644s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 644s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 644s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 644s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 644s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 644s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass'] 644s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 644s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 644s Turning [12.0, 28.0, 0.0] into string 644s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.type_symbol', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc']} 644s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 644s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 644s CIF_CORE3.0.06 is a DDLm dictionary 644s Import mode All applied to following frames 645s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 645s COM_VAL1.4.05 is a DDLm dictionary 645s Import mode All applied to following frames 645s [] 645s Loopable cats:[] 645s Expansion list:{} 645s Expansion cat/obj values: {} 645s Keys for categories{} 645s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 645s TEMPL_ATTR1.4.08 is a DDLm dictionary 645s Import mode All applied to following frames 645s [] 645s Loopable cats:[] 645s Expansion list:{} 645s Expansion cat/obj values: {} 645s Keys for categories{} 645s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 645s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 645s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 646s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 646s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 646s Doing full dictionary initialisation 646s Target id: _cell.reciprocal_orthogonal_matrix 646s Target id: _refln.f_complex 646s Found explicit loop category alias: r for refln 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_type_scat 646s Target id: _refln.b_meas 646s Target id: _atom_sites_cartn_transform.mat_12 646s Target id: _geom_hbond.angle_dha 646s Found explicit loop category alias: a for geom_hbond 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_site 646s Target id: _refln.d_spacing 646s Target id: geom_torsion 646s Syntax error at position 1410, line 49236 token =, value = 646s Surrounding text: .atom_site_label_1 = m1.label 646s .atom_site_label_2 *= m2.label 646s .atom_site_label_3 = m3.label 646s 646s Syntax error in method for geom_torsion; leaving as is 646s ("", 'SyntaxError()') 646s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 646s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 646s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 646s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 646s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 646s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 646s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 646s tok = call_errorfunc(self.errorfunc, errtoken, self) 646s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 646s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 646s r = errorfunc(token) 646s ^^^^^^^^^^^^^^^^ 646s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 646s raise SyntaxError 646s None 646s Target id: geom_angle 646s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 646s dmin = ciffile['_geom.bond_distance_min'] 646s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 646s print('names in cat = %s' % repr(__pyallitems)) 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('names in cat -> %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_model_site.label'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range1 = range(len(ciffile[__pycitems[0]])) 646s for i in __loop_range1: 646s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 646s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 646s print('names in cat = %s' % repr(__pyallitems)) 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('names in cat -> %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_model_site.label'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range2 = range(len(ciffile[__pycitems[0]])) 646s for j in __loop_range2: 646s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 646s continue 646s 646s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 646s 646s d1 = numpy.linalg.norm( v1) 646s 646s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 646s continue 646s 646s 646s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 646s 646s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 646s print('names in cat = %s' % repr(__pyallitems)) 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('names in cat -> %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_model_site.label'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range3 = range(len(ciffile[__pycitems[0]])) 646s __loop_range3 = [a for a in __loop_range3 if a > j] 646s for k in __loop_range3: 646s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 646s continue 646s 646s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 646s 646s d2 = numpy.linalg.norm( v2) 646s 646s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 646s continue 646s 646s 646s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 646s 646s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 646s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 646s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 646s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 646s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 646s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 646s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 646s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 646s 646s 646s 646s 646s 646s 646s 646s 646s Target id: _cell.convert_uij_to_betaij 646s Found explicit loop category alias: c for cell 646s Target id: _cell.orthogonal_matrix 646s Found explicit loop category alias: c for cell 646s Target id: _refln.form_factor_table 646s Found explicit loop category alias: r for refln 646s Target id: _geom_contact.distance 646s Found explicit loop category alias: c for geom_contact 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_site 646s Target id: _cell.vector_b 646s Target id: _geom_bond.distance 646s Found explicit loop category alias: b for geom_bond 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_site 646s Target id: _refln.a_meas 646s Target id: _cell.metric_tensor 646s Found explicit loop category alias: c for cell 646s Target id: _atom_type_scat.dispersion_real 646s Found explicit loop category alias: q for atom_type_scat 646s Target id: _refln.f_squared_meas_su 646s Target id: _cell.vector_c 646s Target id: _cell_measurement_refln.hkl 646s Found explicit loop category alias: c for cell_measurement_refln 646s Target id: _atom_sites_cartn_transform.vector 646s Target id: _refln.hkl 646s Found explicit loop category alias: r for refln 646s Target id: _diffrn_standard_refln.hkl 646s Found explicit loop category alias: d for diffrn_standard_refln 646s Target id: _refln.phase_calc 646s Target id: _space_group.crystal_system 646s Target id: _model_site.fract_xyz 646s Found explicit loop category alias: m for model_site 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_site 646s Target id: _refln.a_calc 646s Target id: _atom_sites_cartn_transform.mat_31 646s Target id: _atom_sites_cartn_transform.mat_11 646s Target id: _model_site.radius_bond 646s Found explicit loop category alias: m for model_site 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_type 646s Target id: _diffrn_refln.hkl 646s Found explicit loop category alias: a for diffrn_refln 646s Target id: _space_group_symop.id 646s Target id: _cell.reciprocal_angle_beta 646s Found explicit loop category alias: c for cell 646s Target id: _refine_diff.density_rms 646s Target id: _cell.volume 646s Found explicit loop category alias: c for cell 646s Target id: _atom_sites_fract_transform.vector 646s Found explicit loop category alias: t for atom_sites_fract_transform 646s Target id: _refine_diff.density_max 646s Target id: _refln.f_meas_su 646s Target id: _refln.f_squared_calc 646s Target id: _cell.atomic_mass 646s Target id: _diffrn_reflns.limit_max 646s Found explicit loop category alias: t for diffrn_reflns 646s Target id: _refln.sin_theta_over_lambda 646s Found explicit loop category alias: r for refln 646s Target id: _atom_site_aniso.type_symbol 646s Target id: _model_site.adp_eigen_system 646s Target id: _space_group_symop.r 646s Target id: _cell.reciprocal_length_c 646s Target id: _space_group.multiplicity 646s Target id: _exptl_crystal.colour 646s Target id: _diffrn_reflns.limit_min 646s Found explicit loop category alias: t for diffrn_reflns 646s Target id: _atom_site_aniso.matrix_b 646s Found explicit loop category alias: a for atom_site_aniso 646s Target id: _atom_site.site_symmetry_multiplicity 646s Found explicit loop category alias: a for atom_site 646s Target id: _atom_sites_cartn_transform.mat_13 646s Target id: _refine_ls.r_factor_all 646s Target id: _space_group_symop.t 646s Target id: _reflns.limit_min 646s Found explicit loop category alias: t for reflns 646s Target id: atom_type 646s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 646s typelist = list() 646s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 646s print('names in cat = %s' % repr(__pyallitems)) 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('names in cat -> %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_atom_site.label'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range1 = range(len(ciffile[__pycitems[0]])) 646s for __pi1 in __loop_range1: 646s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 646s if type not in typelist: 646s typelist = drel_runtime.aug_append(typelist,type) 646s 646s 646s 646s for type in copy(typelist): 646s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 646s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 646s 646s 646s 646s Target id: _cell.reciprocal_vector_b 646s Found explicit loop category alias: c for cell 646s Target id: _atom_sites_cartn_transform.mat_23 646s Target id: _refln.b_calc 646s Target id: _atom_sites_cartn_transform.mat_22 646s Target id: _reflns_shell.d_res_limits 646s Found explicit loop category alias: s for reflns_shell 646s Target id: _model_site.type_symbol 646s Target id: _cell.convert_uiso_to_uij 646s Found explicit loop category alias: c for cell 646s Target id: _atom_site.cartn_xyz 646s Found explicit loop category alias: a for atom_site 646s Target id: _atom_sites_cartn_transform.mat_21 646s Target id: _cell.reciprocal_metric_tensor 646s Found explicit loop category alias: c for cell 646s Target id: _refine_diff.density_min 646s Target id: _cell.reciprocal_angle_alpha 646s Found explicit loop category alias: c for cell 646s Target id: _exptl_crystal.f_000 646s Target id: _atom_sites_cartn_transform.matrix 646s Target id: _refln.f_meas 646s Target id: _refln.intensity_calc 646s Target id: _atom_type.radius_contact 646s Target id: _geom_hbond.distance_dh 646s Found explicit loop category alias: g for geom_hbond 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_site 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_site 646s Target id: _space_group_symop.rt 646s Target id: _display_colour.rgb 646s Found explicit loop category alias: c for display_colour 646s Target id: model_site 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_type 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_type 646s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 646s atomlist = list() 646s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 646s print('names in cat = %s' % repr(__pyallitems)) 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('names in cat -> %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_atom_site.label'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range1 = range(len(ciffile[__pycitems[0]])) 646s for __pi1 in __loop_range1: 646s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 646s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 646s 646s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 646s 646s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 646s 646s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 646s 646s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 646s 646s 646s molelist = list() 646s dmin = ciffile['_geom.bond_distance_min'] 646s m = 0 646s n = 0 646s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 646s if m1!=0: 646s continue 646s 646s m = drel_runtime.aug_add(m,1) 646s 646s n = drel_runtime.aug_add(n,1) 646s 646s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 646s 646s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 646s 646s while True: 646s connect = "no" 646s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 646s if m2!=m: 646s continue 646s 646s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 646s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 646s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 646s print('names in cat = %s' % repr(__pyallitems)) 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('names in cat -> %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_space_group_symop.id'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range2 = range(len(ciffile[__pycitems[0]])) 646s for ns in __loop_range2: 646s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 646s bxyz,tran = Closest( axyz,a2,ciffile) 646s 646s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 646s 646s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 646s 646s if d>dmin and d %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_model_site.label'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range1 = range(len(ciffile[__pycitems[0]])) 646s for __pi1 in __loop_range1: 646s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 646s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 646s 646s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 646s print('names in cat = %s' % repr(__pyallitems)) 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('names in cat -> %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_model_site.label'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range2 = range(len(ciffile[__pycitems[0]])) 646s for __pi2 in __loop_range2: 646s if ciffile["_model_site.symop"][__pi2]!='1_555': 646s continue 646s 646s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 646s 646s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 646s 646s label = ciffile["_model_site.label"][__pi2] 646s 646s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 646s print('names in cat = %s' % repr(__pyallitems)) 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('names in cat -> %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_space_group_symop.id'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range3 = range(len(ciffile[__pycitems[0]])) 646s for ns in __loop_range3: 646s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 646s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 646s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 646s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 646s tran = list( StarList([i,j,k])) 646s bxyz = drel_runtime.drel_add(axyz,tran) 646s 646s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 646s 646s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 646s 646s if dradc: 646s continue 646s 646s 646s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 646s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 646s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 646s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 646s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 646s 646s 646s 646s 646s 646s 646s 646s 646s 646s 646s 646s 646s Target id: _atom_type.key 646s Target id: _atom_sites_cartn_transform.mat_32 646s Target id: _atom_type_scat.hi_ang_fox_coeffs 646s Found explicit loop category alias: t for atom_type_scat 646s Target id: geom_bond 646s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 646s dmin = ciffile['_geom.bond_distance_min'] 646s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 646s print('names in cat = %s' % repr(__pyallitems)) 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('names in cat -> %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_model_site.label'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range1 = range(len(ciffile[__pycitems[0]])) 646s for i in __loop_range1: 646s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 646s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 646s print('names in cat = %s' % repr(__pyallitems)) 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('names in cat -> %s' % repr(__pycitems)) 646s if len(__pycitems)==0: 646s __pydummy = ciffile['_model_site.label'] 646s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 646s print('After category creation, names in cat ->' + repr(__pycitems)) 646s 646s __loop_range2 = range(len(ciffile[__pycitems[0]])) 646s for j in __loop_range2: 646s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 646s continue 646s 646s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 646s 646s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 646s continue 646s 646s 646s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 646s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 646s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 646s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 646s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 646s 646s 646s 646s 646s 646s 646s Target id: _atom_sites_fract_transform.matrix 646s Found explicit loop category alias: a for atom_sites_fract_transform 646s Target id: _exptl_crystal_face.hkl 646s Found explicit loop category alias: f for exptl_crystal_face 646s Target id: _atom_sites_cartn_transform.mat_33 646s Target id: _cell.reciprocal_angle_gamma 646s Found explicit loop category alias: c for cell 646s Target id: _diffrn_orient_matrix.ubij 646s Found explicit loop category alias: o for diffrn_orient_matrix 646s Target id: _cell.reciprocal_vector_c 646s Found explicit loop category alias: c for cell 646s Target id: _diffrn_orient_refln.hkl 646s Found explicit loop category alias: a for diffrn_orient_refln 646s Target id: _atom_type_scat.dispersion_imag 646s Found explicit loop category alias: q for atom_type_scat 646s Target id: _atom_site.type_symbol 646s Target id: _model_site.radius_contact 646s Found explicit loop category alias: m for model_site 646s Found category used as item tag: subscribing 646s Set sub_subject to atom_type 646s Target id: _cell.reciprocal_vector_a 646s Found explicit loop category alias: c for cell 646s Target id: _exptl_crystal.density_diffrn 646s Target id: _cell.reciprocal_length_a 646s Target id: _diffrn_reflns_transf_matrix.tij 646s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 646s Target id: _atom_type.number_in_cell 646s Found explicit loop category alias: t for atom_type 646s Target id: _cell.vector_a 646s Target id: _refln.f_squared_meas 646s Target id: _cell.reciprocal_length_b 646s Target id: _model_site.adp_matrix_beta 646s Found explicit loop category alias: m for model_site 646s Set sub_subject to atom_site 646s Set sub_subject to space_group_symop 646s Target id: _atom_site.fract_xyz 646s Found explicit loop category alias: a for atom_site 646s Target id: _atom_type_scat.cromer_mann_coeffs 646s Found explicit loop category alias: t for atom_type_scat 646s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 646s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 646s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 646s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 646s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 646s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 646s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 646s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 646s def Symop (n,t,ciffile): 646s d = drel_runtime.drel_add(t,5) 646s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 646s 646s 646s return Symop 646s 646s Set sub_subject to space_group_symop 646s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 646s def SymEquiv (c,x,ciffile): 646s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 646s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 646s 646s 646s return SymEquiv 646s 646s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 646s def SymLat (s,ciffile): 646s if s[0]==' ': 646s v = StarList([5,5,5]) 646s 646s else: 646s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 646s 646s SymLat = numpy.subtract(v,5) 646s 646s 646s return SymLat 646s 646s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 646s def AtomType (s,ciffile): 646s m = len( s) 646s n = 1 646s 646s if m>1 and s[1] not in '0123456789': 646s n = 2 646s 646s 646s if m>2 and s[2] in '+-': 646s n = 3 646s 646s 646s if m>3 and s[3] in '+-': 646s n = 4 646s 646s 646s AtomType = s[0:n] 646s 646s 646s return AtomType 646s 646s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 646s def SymKey (s,ciffile): 646s if s=='.': 646s n = 1 646s 646s else: 646s n = int( s[0]) 646s 646s SymKey = n 646s 646s 646s return SymKey 646s 646s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 646s def SeitzFromJones (j,ciffile): 646s joneschrs = "123456xyz/,+- " 646s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 646s 646s axis = 0 646s 646s sign = 1 646s 646s inum = 0 646s 646s for i in range(0,numpy.subtract(len( j),1)+1,1): 646s c = j[i] 646s if c not in joneschrs: 646s print( 'illegal char in symmetry xyz') 646s 646s 646s if c==' ': 646s continue 646s 646s 646s if c==',': 646s axis = drel_runtime.aug_add(axis,1) 646s inum = 0 646s 646s sign = 1 646s 646s 646s elif c=='+': 646s sign = drel_runtime.drel_dot(+1,1) 646s 646s elif c=='-': 646s sign = drel_runtime.drel_dot(-1,1) 646s 646s elif c=='x': 646s s[axis,0] = sign 646s 646s elif c=='y': 646s s[axis,1] = sign 646s 646s elif c=='z': 646s s[axis,2] = sign 646s 646s else: 646s if inum==0: 646s m = int( c) 646s 646s if inum==1 and c!='/': 646s print( 'illegal num in symmetry xyz') 646s 646s 646s if inum==2: 646s n = int( c) 646s if n==5: 646s print( 'illegal translation in symmetry xyz') 646s 646s 646s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 646s 646s sign = 1 646s 646s 646s 646s inum = drel_runtime.aug_add(inum,1) 646s 646s 646s 646s 646s 646s SeitzFromJones = s 646s 646s 646s return SeitzFromJones 646s 646s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 646s def Closest (v,w,ciffile): 646s d = numpy.subtract(v,w) 646s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 646s 646s Closest = list( [drel_runtime.drel_add(v,t),t]) 646s 646s 646s return Closest 646s 646s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 646s All recursive calls will set allow_defaults to False 646s Recursion watch: call stack: ['_refln.F_calc'] 646s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 646s Executing function for _refln.f_calc: 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 646s Aliases for _refln.f_complex: [] 646s Executing function for _refln.f_complex: 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 646s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 646s Executing function for _refln.hkl: 646s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 646s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 646s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 646s Function passed variables 0 0 3 646s Function passed variables 0 1 1 646s Function passed variables 1 1 1 646s Adding _refln.hkl, found pre-existing names: ['_refln.index_h', '_refln.index_k', '_refln.f_meas', '_refln.index_l'] 646s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 646s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl']} 646s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 646s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 646s Executing function for _refln.form_factor_table: 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 646s Aliases for _refln.sin_theta_over_lambda: [('_refln.sin_theta_over_lambda', ['_refln.sin_theta_over_lambda', '_refln_sint/lambda', '_refln_sin_theta_over_lambda', '_refln.sint_over_lambda'])] 646s Executing function for _refln.sin_theta_over_lambda: 646s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 646s Function passed variables array([0, 0, 3]) 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 646s Aliases for _cell.reciprocal_metric_tensor: [] 646s Executing function for _cell.reciprocal_metric_tensor: 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a'] 646s Aliases for _cell.reciprocal_vector_a: [] 646s Executing function for _cell.reciprocal_vector_a: 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b'] 646s Aliases for _cell.vector_b: [] 646s Executing function for _cell.vector_b: 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix'] 646s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 646s Executing function for _cell.orthogonal_matrix: 646s _cell.length_a: is_value False provide_value True value '11.520(12)' 646s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 646s Multiply 11.52 and 0.9998942911478927 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_b', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 646s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 646s Executing function for _cell.reciprocal_angle_gamma: 646s _cell.angle_alpha: is_value False provide_value True value '90.00000' 646s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 646s Multiply 6.123233995736766e-17 and -0.014539825647274367 646s _cell.angle_gamma: is_value False provide_value True value '90.00000' 646s _cell.angle_alpha: is_value False provide_value True value '90.00000' 646s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 646s Multiply 1.0 and 0.9998942911478927 646s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 646s Multiply 11.518782234023725 and 1.0 646s _cell.length_a: is_value False provide_value True value '11.520(12)' 646s Multiply -1 and 11.52 646s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 646s Multiply -11.52 and 0.9998942911478927 646s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 646s Multiply -11.518782234023725 and -1.6081226496766364e-16 646s _cell.length_b: is_value False provide_value True value '11.210(11)' 646s _cell.angle_alpha: is_value False provide_value True value '90.00000' 646s Multiply 11.21 and 1.0 646s _cell.length_a: is_value False provide_value True value '11.520(12)' 646s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 646s Multiply 11.52 and -0.014539825647274367 646s _cell.length_b: is_value False provide_value True value '11.210(11)' 646s _cell.angle_alpha: is_value False provide_value True value '90.00000' 646s Multiply 11.21 and 6.123233995736766e-17 646s _cell.length_c: is_value False provide_value True value '4.920(5)' 646s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 646s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 646s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_a', '_cell.vector_c'] 646s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 646s Executing function for _cell.vector_c: 646s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 646s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 646s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 646s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 646s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 646s _cell.volume: is_value False provide_value True value '635.3' 646s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 646s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 646s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 646s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b'] 646s Aliases for _cell.reciprocal_vector_b: [] 646s Executing function for _cell.reciprocal_vector_b: 646s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_b', '_cell.vector_a'] 646s Aliases for _cell.vector_a: [] 646s Executing function for _cell.vector_a: 646s _cell.orthogonal_matrix: is_value False provide_value True value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 646s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 646s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 646s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 646s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 646s _cell.volume: is_value False provide_value True value '635.3' 646s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 646s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 646s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor', '_cell.reciprocal_vector_c'] 646s Aliases for _cell.reciprocal_vector_c: [] 646s Executing function for _cell.reciprocal_vector_c: 646s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 646s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 646s _cell.volume: is_value False provide_value True value '635.3' 646s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 646s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 646s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 646s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 646s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 646s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 646s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 646s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 646s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 646s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 646s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 646s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 646s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 646s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 646s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 646s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 646s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 646s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 646s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 646s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 646s Set _cell.reciprocal_metric_tensor to derived value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 646s Multiply array([0, 0, 3]) and [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 646s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 646s Function passed variables array([0, 1, 1]) 646s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 646s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 646s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 646s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 646s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 646s Function passed variables array([1, 1, 1]) 646s _cell.reciprocal_metric_tensor: is_value False provide_value True value [[0.007536743239528425, -1.245385612512431e-18, 0.0002565844276706741], [-1.245385612512431e-18, 0.007957664602013853, -1.1526132520365735e-18], [0.0002565844276706741, -1.1526132520365735e-18, 0.041319824922958936]] 646s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 646s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 646s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 646s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 646s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.index_k', '_refln.f_meas', '_refln.index_l'] 646s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 646s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _refln.sin_theta_over_lambda to derived value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 646s Function passed variables 0.30490917676688184 646s names in cat = {'_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.electron_count', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.display_colour', '_atom_type.radius_contact', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.key', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu'} 646s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type.oxidation_number'] 646s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 646s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 646s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 646s Derivation of _diffrn_radiation.probe failed, None returned 646s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 646s Derivation of _refln.form_factor_table failed, None returned 646s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 646s Derivation of _refln.f_complex failed, None returned 646s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 646s All recursive calls will set allow_defaults to True 646s Recursion watch: call stack: ['_refln.F_calc'] 646s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 646s Executing function for _refln.f_calc: 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 646s Aliases for _refln.f_complex: [] 646s Executing function for _refln.f_complex: 646s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 646s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 646s Executing function for _refln.form_factor_table: 646s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.30490917676688184, 0.11099266814183358, 0.11971570659257974] 646s Function passed variables 0.30490917676688184 646s names in cat = {'_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.electron_count', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.display_colour', '_atom_type.radius_contact', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.key', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu'} 646s names in cat -> ['_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type.oxidation_number'] 646s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 646s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 646s Set _diffrn_radiation.probe to derived value 'x-ray' 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 646s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 646s Executing function for _atom_type_scat.cromer_mann_coeffs: 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_c'] 646s Aliases for _atom_type_scat.cromer_mann_c: [] 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 646s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 646s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 646s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a1'] 646s Aliases for _atom_type_scat.cromer_mann_a1: [] 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 646s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 646s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 646s Turning [0.2508, 0.2156, 0.003038] into string 646s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1'] 646s Aliases for _atom_type_scat.cromer_mann_b1: [] 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 646s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 646s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 646s Turning [0.2508, 0.2156, 0.003038] into string 646s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a2'] 646s Aliases for _atom_type_scat.cromer_mann_a2: [] 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 646s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 646s _atom_type_scat.cromer_mann_c: is_value True provide_value False value [0.2508, 0.2156, 0.003038] 646s Turning [0.2508, 0.2156, 0.003038] into string 646s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b2'] 646s Aliases for _atom_type_scat.cromer_mann_b2: [] 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 646s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 646s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 646s Turning [2.2868, 1.02, 0.322912] into string 646s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a3'] 646s Aliases for _atom_type_scat.cromer_mann_a3: [] 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 646s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol'] 646s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 646s Turning [2.2868, 1.02, 0.322912] into string 646s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b3'] 646s Aliases for _atom_type_scat.cromer_mann_b3: [] 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 646s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3'] 646s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 646s Turning [2.2868, 1.02, 0.322912] into string 646s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_a4'] 646s Aliases for _atom_type_scat.cromer_mann_a4: [] 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 646s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3'] 646s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 646s Turning [2.2868, 1.02, 0.322912] into string 646s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b4'] 646s Aliases for _atom_type_scat.cromer_mann_b4: [] 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 646s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3'] 646s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 646s Turning [2.2868, 1.02, 0.322912] into string 646s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 646s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 646s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 646s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 646s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3'] 646s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 646s Turning [2.2868, 1.02, 0.322912] into string 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda']} 646s Set _atom_type_scat.cromer_mann_coeffs to derived value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Multiply -1 and 13.2771 646s Multiply -13.2771 and 0.30490917676688184 646s Multiply -4.048309630851567 and 0.30490917676688184 646s Multiply 3.0485 and 0.29101898981592705 646s Multiply -1 and 5.7011 646s Multiply -5.7011 and 0.30490917676688184 646s Multiply -1.7383177076656702 and 0.30490917676688184 646s Multiply 2.2868 and 0.588587887901539 646s Multiply -1 and 0.3239 646s Multiply -0.3239 and 0.30490917676688184 646s Multiply -0.09876008235479304 and 0.30490917676688184 646s Multiply 1.5463 and 0.9703360197013864 646s Multiply -1 and 32.9089 646s Multiply -32.9089 and 0.30490917676688184 646s Multiply -10.034225607303638 and 0.30490917676688184 646s Multiply 0.867 and 0.04690985632547541 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Multiply -1 and 20.8439 646s Multiply -20.8439 and 0.30490917676688184 646s Multiply -6.355496389611209 and 0.30490917676688184 646s Multiply 2.31 and 0.1440133648720739 646s Multiply -1 and 10.2075 646s Multiply -10.2075 and 0.30490917676688184 646s Multiply -3.112360421847946 and 0.30490917676688184 646s Multiply 1.02 and 0.3871328922666993 646s Multiply -1 and 0.5687 646s Multiply -0.5687 and 0.30490917676688184 646s Multiply -0.1734018488273257 and 0.30490917676688184 646s Multiply 1.5886 and 0.9485015883890924 646s Multiply -1 and 51.6512 646s Multiply -51.6512 and 0.30490917676688184 646s Multiply -15.748924871021568 and 0.30490917676688184 646s Multiply 0.865 and 0.00821337203135163 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Multiply -1 and 10.5109 646s Multiply -10.5109 and 0.30490917676688184 646s Multiply -3.2048698660790182 and 0.30490917676688184 646s Multiply 0.493002 and 0.3763656132000125 646s Multiply -1 and 26.1257 646s Multiply -26.1257 and 0.30490917676688184 646s Multiply -7.965965679458525 and 0.30490917676688184 646s Multiply 0.322912 and 0.0881340756126474 646s Multiply -1 and 3.14236 646s Multiply -3.14236 and 0.30490917676688184 646s Multiply -0.9581344007051789 and 0.30490917676688184 646s Multiply 0.140191 and 0.7466610304373589 646s Multiply -1 and 57.7997 646s Multiply -57.7997 and 0.30490917676688184 646s Multiply -17.62365894437274 and 0.30490917676688184 646s Multiply 0.04081 and 0.004637335421289795 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Function passed variables 0.11099266814183358 646s names in cat = {'_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.electron_count', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.display_colour', '_atom_type.radius_contact', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.key', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu'} 646s names in cat -> ['_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number'] 646s _atom_type_scat.Cromer_Mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Multiply -1 and 13.2771 646s Multiply -13.2771 and 0.11099266814183358 646s Multiply -1.4736607541859386 and 0.11099266814183358 646s Multiply 3.0485 and 0.8491108472655889 646s Multiply -1 and 5.7011 646s Multiply -5.7011 and 0.11099266814183358 646s Multiply -0.6327803003434074 and 0.11099266814183358 646s Multiply 2.2868 and 0.9321756896230838 646s Multiply -1 and 0.3239 646s Multiply -0.3239 and 0.11099266814183358 646s Multiply -0.035950525211139894 and 0.11099266814183358 646s Multiply 1.5463 and 0.9960177057338953 646s Multiply -1 and 32.9089 646s Multiply -32.9089 and 0.11099266814183358 646s Multiply -3.6526466166127873 and 0.11099266814183358 646s Multiply 0.867 and 0.6666987436723893 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Multiply -1 and 20.8439 646s Multiply -20.8439 and 0.11099266814183358 646s Multiply -2.313520075481565 and 0.11099266814183358 646s Multiply 2.31 and 0.7735354603668174 646s Multiply -1 and 10.2075 646s Multiply -10.2075 and 0.11099266814183358 646s Multiply -1.1329576600577662 and 0.11099266814183358 646s Multiply 1.02 and 0.8818352837078964 646s Multiply -1 and 0.5687 646s Multiply -0.5687 and 0.11099266814183358 646s Multiply -0.06312153037226076 and 0.11099266814183358 646s Multiply 1.5886 and 0.9930184579202513 646s Multiply -1 and 51.6512 646s Multiply -51.6512 and 0.11099266814183358 646s Multiply -5.732904500727475 and 0.11099266814183358 646s Multiply 0.865 and 0.5292415332474727 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Multiply -1 and 10.5109 646s Multiply -10.5109 and 0.11099266814183358 646s Multiply -1.1666328355719984 and 0.11099266814183358 646s Multiply 0.493002 and 0.8785454022227172 646s Multiply -1 and 26.1257 646s Multiply -26.1257 and 0.11099266814183358 646s Multiply -2.8997611500731013 and 0.11099266814183358 646s Multiply 0.322912 and 0.7248052890535747 646s Multiply -1 and 3.14236 646s Multiply -3.14236 and 0.11099266814183358 646s Multiply -0.34877892066217214 and 0.11099266814183358 646s Multiply 0.140191 and 0.9620278265607721 646s Multiply -1 and 57.7997 646s Multiply -57.7997 and 0.11099266814183358 646s Multiply -6.4153429207975385 and 0.11099266814183358 646s Multiply 0.04081 and 0.49063440175116674 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Function passed variables 0.11971570659257974 646s names in cat = {'_atom_type.radius_bond', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.length_neutron', '_atom_type_scat.dispersion_imag', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.analytical_mass_percent', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.dispersion', '_atom_type.element_symbol', '_atom_type_scat.Cromer_Mann_a3', '_atom_type.electron_count', '_atom_type_scat.versus_stol_list', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type_scat.dispersion_source', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type.atomic_number', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.display_colour', '_atom_type.radius_contact', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type.key', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number', '_atom_type_scat.dispersion_real_cu'} 646s names in cat -> ['_atom_type_scat.Cromer_Mann_coeffs', '_atom_type_scat.Cromer_Mann_a2', '_atom_type_scat.dispersion_imag', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type.number_in_cell', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.dispersion_real', '_atom_type.symbol', '_atom_type_scat.Cromer_Mann_c', '_atom_type.oxidation_number'] 646s _atom_type_scat.Cromer_Mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Multiply -1 and 13.2771 646s Multiply -13.2771 and 0.11971570659257974 646s Multiply -1.5894774080003407 and 0.11971570659257974 646s Multiply 3.0485 and 0.8267231443789187 646s Multiply -1 and 5.7011 646s Multiply -5.7011 and 0.11971570659257974 646s Multiply -0.6825112148549564 and 0.11971570659257974 646s Multiply 2.2868 and 0.9215416430914565 646s Multiply -1 and 0.3239 646s Multiply -0.3239 and 0.11971570659257974 646s Multiply -0.03877591736533658 and 0.11971570659257974 646s Multiply 1.5463 and 0.9953686714839597 646s Multiply -1 and 32.9089 646s Multiply -32.9089 and 0.11971570659257974 646s Multiply -3.9397122166845477 and 0.11971570659257974 646s Multiply 0.867 and 0.6239747152965281 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Multiply -1 and 20.8439 646s Multiply -20.8439 and 0.11971570659257974 646s Multiply -2.495342216645073 and 0.11971570659257974 646s Multiply 2.31 and 0.7417584286682923 646s Multiply -1 and 10.2075 646s Multiply -10.2075 and 0.11971570659257974 646s Multiply -1.2219980750437576 and 0.11971570659257974 646s Multiply 1.02 and 0.8639050923674326 646s Multiply -1 and 0.5687 646s Multiply -0.5687 and 0.11971570659257974 646s Multiply -0.0680823223392001 and 0.11971570659257974 646s Multiply 1.5886 and 0.9918826021322389 646s Multiply -1 and 51.6512 646s Multiply -51.6512 and 0.11971570659257974 646s Multiply -6.183459904354655 and 0.11971570659257974 646s Multiply 0.865 and 0.4769911834315142 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Multiply -1 and 10.5109 646s Multiply -10.5109 and 0.11971570659257974 646s Multiply -1.2583198204239463 and 0.11971570659257974 646s Multiply 0.493002 and 0.8601567435315477 646s Multiply -1 and 26.1257 646s Multiply -26.1257 and 0.11971570659257974 646s Multiply -3.1276566357257605 and 0.11971570659257974 646s Multiply 0.322912 and 0.6876814038335244 646s Multiply -1 and 3.14236 646s Multiply -3.14236 and 0.11971570659257974 646s Multiply -0.37618984776825887 and 0.11971570659257974 646s Multiply 0.140191 and 0.9559632257698577 646s Multiply -1 and 57.7997 646s Multiply -57.7997 and 0.11971570659257974 646s Multiply -6.919531926339132 and 0.11971570659257974 646s Multiply 0.04081 and 0.43675772011205416 646s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_h', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.f_meas', '_refln.index_l'] 646s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 646s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 646s Set _refln.form_factor_table to derived value [{'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504}, {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182}, {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061}] 646s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.457040613088555, 'h': 0.3219109568396504} 646s names in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 646s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.U_22', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label'] 646s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 646s Aliases for _atom_site.site_symmetry_multiplicity: [('_atom_site.site_symmetry_multiplicity', ['_atom_site.site_symmetry_multiplicity', '_atom_site_site_symmetry_multiplicity', '_atom_site_symmetry_multiplicity', '_atom_site.symmetry_multiplicity'])] 646s Executing function for _atom_site.site_symmetry_multiplicity: 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 646s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 646s Executing function for _atom_site.fract_xyz: 646s _atom_site.fract_x: is_value False provide_value True value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 646s _atom_site.fract_y: is_value False provide_value True value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 646s _atom_site.fract_z: is_value False provide_value True value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 646s Function passed variables 0.5505 0.6374 0.1605 646s Function passed variables 0.4009 0.5162 0.229 646s Function passed variables 0.2501 0.5707 0.6014 646s Function passed variables 0.417 0.693 0.4954 646s Function passed variables 0.3145 0.6704 0.6425 646s Function passed variables 0.2789 0.7488 0.8378 646s Function passed variables 0.3417 0.8529 0.8859 646s Function passed variables 0.4445 0.8778 0.7425 646s Function passed variables 0.4797 0.7975 0.5487 646s Function passed variables 0.4549 0.6092 0.2873 646s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x'] 646s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 646s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 646s Loop info:{1: ['_space_group_symop.operation_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 646s Set _atom_site.fract_xyz to derived value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 646s Function passed variables [0.5505, 0.6374, 0.1605] 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.operation_xyz'] 646s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 646s Aliases for _space_group_symop.r: [] 646s Executing function for _space_group_symop.r: 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 646s Aliases for _space_group_symop.seitz_matrix: [] 646s Executing function for _space_group_symop.seitz_matrix: 646s _space_group_symop.operation_xyz: is_value False provide_value True value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 646s Function passed variables '+x,+y,+z' 646s Multiply 1 and 1 646s Multiply 1 and 1 646s Multiply 1 and 1 646s Function passed variables '1/2-x,1/2+y,-z' 646s Multiply 1 and 1 646s Multiply -1 and 1 646s Multiply 1 and 1 646s Multiply 1 and 1 646s Multiply -1 and 1 646s Function passed variables '-x,-y,-z' 646s Multiply -1 and 1 646s Multiply -1 and 1 646s Multiply -1 and 1 646s Function passed variables '1/2+x,1/2-y,+z' 646s Multiply 1 and 1 646s Multiply 1 and 1 646s Multiply 1 and 1 646s Multiply -1 and 1 646s Multiply 1 and 1 646s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 646s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 646s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 646s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 646s Set _space_group_symop.seitz_matrix to derived value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 646s Function passed variables [[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 646s Function passed variables [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 646s Function passed variables [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 646s Function passed variables [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]] 646s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix'] 646s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 646s Set _space_group_symop.r to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] and [0.5505, 0.6374, 0.1605] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 646s Aliases for _space_group_symop.t: [] 646s Executing function for _space_group_symop.t: 646s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 646s Function passed variables array([[1., 0., 0., 0.], 646s [0., 1., 0., 0.], 646s [0., 0., 1., 0.], 646s [0., 0., 0., 1.]]) 646s Function passed variables array([[-1. , 0. , 0. , 0.5], 646s [ 0. , 1. , 0. , 0.5], 646s [ 0. , 0. , -1. , 0. ], 646s [ 0. , 0. , 0. , 1. ]]) 646s Function passed variables array([[-1., 0., 0., 0.], 646s [ 0., -1., 0., 0.], 646s [ 0., 0., -1., 0.], 646s [ 0., 0., 0., 1.]]) 646s Function passed variables array([[ 1. , 0. , 0. , 0.5], 646s [ 0. , -1. , 0. , 0.5], 646s [ 0. , 0. , 1. , 0. ], 646s [ 0. , 0. , 0. , 1. ]]) 646s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 646s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 646s Set _space_group_symop.t to derived value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., 1., 0.], 646s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[ 1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 646s Aliases for _space_group.multiplicity: [] 646s Executing function for _space_group.multiplicity: 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s Set _space_group.multiplicity to derived value 4 646s Function passed variables [0.4009, 0.5162, 0.229] 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[1., 0., 0.], 646s [0., 1., 0.], 646s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., 1., 0.], 646s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[ 1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group.multiplicity: is_value True provide_value True value 4 646s Function passed variables [0.2501, 0.5707, 0.6014] 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[1., 0., 0.], 646s [0., 1., 0.], 646s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., 1., 0.], 646s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[ 1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group.multiplicity: is_value True provide_value True value 4 646s Function passed variables [0.417, 0.693, 0.4954] 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[1., 0., 0.], 646s [0., 1., 0.], 646s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., 1., 0.], 646s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[ 1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group.multiplicity: is_value True provide_value True value 4 646s Function passed variables [0.3145, 0.6704, 0.6425] 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[1., 0., 0.], 646s [0., 1., 0.], 646s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., 1., 0.], 646s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[ 1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group.multiplicity: is_value True provide_value True value 4 646s Function passed variables [0.2789, 0.7488, 0.8378] 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[1., 0., 0.], 646s [0., 1., 0.], 646s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., 1., 0.], 646s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[ 1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group.multiplicity: is_value True provide_value True value 4 646s Function passed variables [0.3417, 0.8529, 0.8859] 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[1., 0., 0.], 646s [0., 1., 0.], 646s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., 1., 0.], 646s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[ 1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group.multiplicity: is_value True provide_value True value 4 646s Function passed variables [0.4445, 0.8778, 0.7425] 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[1., 0., 0.], 646s [0., 1., 0.], 646s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., 1., 0.], 646s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[ 1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group.multiplicity: is_value True provide_value True value 4 646s Function passed variables [0.4797, 0.7975, 0.5487] 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[1., 0., 0.], 646s [0., 1., 0.], 646s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., 1., 0.], 646s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[ 1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group.multiplicity: is_value True provide_value True value 4 646s Function passed variables [0.4549, 0.6092, 0.2873] 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[1., 0., 0.], 646s [0., 1., 0.], 646s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., 1., 0.], 646s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[-1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply array([[ 1., 0., 0.], 646s [ 0., -1., 0.], 646s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 646s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s _space_group.multiplicity: is_value True provide_value True value 4 646s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_xyz'] 646s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 646s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 646s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 646s Set _atom_site.site_symmetry_multiplicity to derived value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 646s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 646s Multiply 4.0 and 1.0 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 646s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 646s Executing function for _atom_site.type_symbol: 646s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 646s Function passed variables 'o1' 646s Function passed variables 'o2' 646s Function passed variables 'o3' 646s Function passed variables 'c1' 646s Function passed variables 'c2' 646s Function passed variables 'c3' 646s Function passed variables 'c4' 646s Function passed variables 'c5' 646s Function passed variables 'c6' 646s Function passed variables 'c7' 646s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.fract_x', '_atom_site.fract_xyz'] 646s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 646s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 646s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 646s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 646s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 646s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 646s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 646s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 646s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 646s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 646s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 646s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 646s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 646s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 646s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 646s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 646s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089]] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 646s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 646s Executing function for _atom_type_scat.dispersion: 646s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 646s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 646s Function passed variables 0.047 0.032 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 646s Aliases for _reflns.apply_dispersion_to_fcalc: [] 646s **Tried pullbacks, obtained for reflns {} 646s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 646s Function passed variables 0.017 0.009 646s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 646s Function passed variables 0.0 0.0 646s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 646s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_coeffs'] 646s _atom_type_scat.cromer_mann_a2: is_value True provide_value False value [2.2868, 1.02, 0.322912] 646s Turning [2.2868, 1.02, 0.322912] into string 646s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 646s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 646s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 646s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 646s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 646s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 646s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 646s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 646s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 646s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 646s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 646s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 646s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 646s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 646s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 646s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 646s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 646s Compound keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 646s Multiply 4.0 and (4.072055605205534+0.032j) 646s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 646s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz'] 646s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 646s Multiply -1 and array([0, 0, 3]) 646s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 646s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 646s [0., 1., 0.], 646s [0., 0., 1.]]) 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 646s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 646s Executing function for _atom_site.tensor_beta: 646s _atom_site.u_iso_or_equiv: is_value False provide_value True value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 646s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 646s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 646s Function passed variables 'o1' 'uani' 0.035 None 646s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 646s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12'] 646s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 646s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 646s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 646s Aliases for _atom_site_aniso.matrix_u: [] 646s Executing function for _atom_site_aniso.matrix_u: 646s _atom_site_aniso.u_11: is_value False provide_value True value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 646s _atom_site_aniso.u_12: is_value False provide_value True value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 646s _atom_site_aniso.u_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 646s _atom_site_aniso.u_22: is_value False provide_value True value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 646s _atom_site_aniso.u_23: is_value False provide_value True value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 646s _atom_site_aniso.u_33: is_value False provide_value True value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 646s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 646s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 646s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 646s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 647s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 647s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 647s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 647s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 647s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 647s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 647s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_33', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_11', '_atom_site_aniso.u_23'] 647s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 647s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 647s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 647s Set _atom_site_aniso.matrix_u to derived value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 647s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 647s Aliases for _cell.convert_uij_to_betaij: [] 647s Executing function for _cell.convert_uij_to_betaij: 647s Multiply 1.4142 and 3.141592653589793 647s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 647s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 647s Executing function for _cell.reciprocal_length_a: 647s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 647s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 647s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 647s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 647s Executing function for _cell.reciprocal_length_b: 647s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 647s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 647s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 647s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 647s Executing function for _cell.reciprocal_length_c: 647s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 647s Set _cell.reciprocal_length_c to derived value 0.20327278451125458 647s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 647s [0. , 0.08920574, 0. ], 647s [0. , 0. , 0.20327278]]) 647s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Multiply matrix([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 647s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 647s [-0.00317061, 0.01307879, -0.00277429], 647s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Function passed variables 'o2' 'uiso' 0.033 None 647s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 647s Aliases for _cell.convert_uiso_to_uij: [] 647s Executing function for _cell.convert_uiso_to_uij: 647s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 647s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 647s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 647s Executing function for _cell.reciprocal_angle_beta: 647s _cell.angle_alpha: is_value False provide_value True value '90.00000' 647s _cell.angle_gamma: is_value False provide_value True value '90.00000' 647s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 647s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 647s _cell.angle_alpha: is_value False provide_value True value '90.00000' 647s _cell.angle_gamma: is_value False provide_value True value '90.00000' 647s Multiply 1.0 and 1.0 647s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 647s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 647s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 647s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 647s Executing function for _cell.reciprocal_angle_alpha: 647s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 647s _cell.angle_gamma: is_value False provide_value True value '90.00000' 647s Multiply -0.014539825647274367 and 6.123233995736766e-17 647s _cell.angle_alpha: is_value False provide_value True value '90.00000' 647s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 647s _cell.angle_gamma: is_value False provide_value True value '90.00000' 647s Multiply 0.9998942911478927 and 1.0 647s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 647s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 647s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 647s Set _cell.convert_uiso_to_uij to derived value [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 647s Multiply 0.033 and [[1.0, -1.6081226496766364e-16, 0.014539825647274044], [-1.6081226496766364e-16, 1.0, -1.6081226496766364e-16], [0.014539825647274044, -1.6081226496766364e-16, 1.0]] 647s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 647s Multiply array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 647s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 647s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 647s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 647s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 647s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Function passed variables 'o3' 'uani' 0.043 None 647s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 647s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 647s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 647s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 647s Multiply array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 647s [-0.003, 0.033, -0.007], 647s [ 0.018, -0.007, 0.064]]) 647s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 647s [-0.00118898, 0.01307879, -0.00277429], 647s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Function passed variables 'c1' 'uani' 0.029 None 647s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 647s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 647s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 647s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 647s Multiply array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 647s [ 0. , 0.036, -0.004], 647s [ 0.005, -0.004, 0.023]]) 647s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 647s [ 0. , 0.01426777, -0.00158531], 647s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Function passed variables 'c2' 'uani' 0.031 None 647s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 647s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 647s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 647s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 647s Multiply array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 647s [ 0.003, 0.032, -0.007], 647s [ 0.003, -0.007, 0.035]]) 647s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 647s [ 0.00118898, 0.01268246, -0.00277429], 647s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Function passed variables 'c3' 'uani' 0.04 None 647s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 647s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 647s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 647s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 647s Multiply array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 647s [ 0.011, 0.041, -0.01 ], 647s [ 0.003, -0.01 , 0.035]]) 647s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 647s [ 0.0043596 , 0.0162494 , -0.00396327], 647s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Function passed variables 'c4' 'uani' 0.045 None 647s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 647s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 647s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 647s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 647s Multiply array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 647s [ 0.014, 0.034, -0.01 ], 647s [-0.006, -0.01 , 0.045]]) 647s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 647s [ 0.00554858, 0.01347511, -0.00396327], 647s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Function passed variables 'c5' 'uani' 0.045 None 647s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 647s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 647s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 647s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 647s Multiply array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 647s [ 0.011, 0.042, -0.01 ], 647s [-0.002, -0.01 , 0.035]]) 647s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 647s [ 0.0043596 , 0.01664573, -0.00396327], 647s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Function passed variables 'c6' 'uani' 0.038 None 647s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 647s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 647s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 647s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 647s Multiply array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 647s [ 0.003, 0.026, -0.005], 647s [-0.002, -0.005, 0.044]]) 647s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 647s [ 0.00118898, 0.0103045 , -0.00198163], 647s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Function passed variables 'c7' 'uani' 0.029 None 647s names in cat = {'_atom_site_aniso.U_23_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site_aniso.U_11_su', '_atom_site_aniso.B_13_su', '_atom_site_aniso.type_symbol', '_atom_site_aniso.B_23', '_atom_site_aniso.label', '_atom_site_aniso.ratio', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site_aniso.U_22', '_atom_site_aniso.B_33_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_13', '_atom_site_aniso.U_33', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site_aniso.matrix_B', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12', '_atom_site_aniso.U_33_su', '_atom_site_aniso.B_33'} 647s names in cat -> ['_atom_site_aniso.U_13', '_atom_site_aniso.U_23', '_atom_site_aniso.label', '_atom_site_aniso.U_11', '_atom_site_aniso.U_22', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.U_12'] 647s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 647s _atom_site_aniso.matrix_u: is_value False provide_value True value [[[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]], [[0.029, -0.008, 0.015], [-0.008, 0.031, -0.01], [0.015, -0.01, 0.04]], [[0.033, -0.003, 0.018], [-0.003, 0.033, -0.007], [0.018, -0.007, 0.064]], [[0.028, 0.0, 0.005], [0.0, 0.036, -0.004], [0.005, -0.004, 0.023]], [[0.027, 0.003, 0.003], [0.003, 0.032, -0.007], [0.003, -0.007, 0.035]], [[0.044, 0.011, 0.003], [0.011, 0.041, -0.01], [0.003, -0.01, 0.035]], [[0.057, 0.014, -0.006], [0.014, 0.034, -0.01], [-0.006, -0.01, 0.045]], [[0.057, 0.011, -0.002], [0.011, 0.042, -0.01], [-0.002, -0.01, 0.035]], [[0.044, 0.003, -0.002], [0.003, 0.026, -0.005], [-0.002, -0.005, 0.044]], [[0.029, 0.005, 0.006], [0.005, 0.028, -0.002], [0.006, -0.002, 0.031]]] 647s _cell.convert_uij_to_betaij: is_value False provide_value True value [[0.38570259928778844, 0.0, 0.0], [0.0, 0.39632687317510695, 0.0], [0.0, 0.0, 0.9031085251616511]] 647s Multiply array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 647s [ 0.005, 0.028, -0.002], 647s [ 0.006, -0.002, 0.031]]) 647s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 647s [ 0.00198163, 0.01109715, -0.00079265], 647s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 647s [0. , 0.39632687, 0. ], 647s [0. , 0. , 0.90310853]]) 647s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.adp_type', '_atom_site.label', '_atom_site.occupancy', '_atom_site.u_iso_or_equiv', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.fract_y', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site.fract_xyz'] 647s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 647s Set _atom_site.tensor_beta to derived value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]] 647s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 647s Aliases for _space_group_symop.rt: [] 647s Executing function for _space_group_symop.rt: 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Function passed variables array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Function passed variables array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Function passed variables array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Function passed variables array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.seitz_matrix'] 647s _space_group_symop.operation_xyz: is_value False provide_value False value ['+x,+y,+z', '1/2-x,1/2+y,-z', '-x,-y,-z', '1/2+x,1/2-y,+z'] 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table']} 647s Set _space_group_symop.rt to derived value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] 647s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 647s Multiply 6.283185307179586 and 0.48150000000000004 647s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 647s Multiply 6.283185307179586 and -0.48150000000000004 647s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 647s Multiply 6.283185307179586 and -0.48150000000000004 647s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394-0.11597734480896137j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.7293225873621942 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 647s Multiply 6.283185307179586 and 0.48150000000000004 647s Multiply (11.879368519484904+0.09335329118236087j) and (-0.9932518590423394+0.11597734480896137j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 647s Multiply 4.0 and (4.072055605205534+0.032j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 647s Multiply 6.283185307179586 and 0.687 647s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 647s Multiply 6.283185307179586 and -0.687 647s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 647s Multiply 6.283185307179586 and -0.687 647s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961+0.922672739870115j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.7848719563443401 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 647s Multiply 6.283185307179586 and 0.687 647s Multiply (12.784168996802414+0.10046361041207554j) and (-0.3855839922773961-0.922672739870115j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 647s Multiply 4.0 and (4.072055605205534+0.032j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 647s Multiply 6.283185307179586 and 1.8042000000000002 647s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 647s Multiply 6.283185307179586 and -1.8042000000000002 647s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 647s Multiply 6.283185307179586 and -1.8042000000000002 647s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513+0.9425715580731352j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 647s Multiply (16.288222420822137+0.128j) and 0.6251344797852849 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 647s Multiply 6.283185307179586 and 1.8042000000000002 647s Multiply (10.18232944966766+0.08001721341251647j) and (0.3340042782833513-0.9425715580731352j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (2.474040613088555+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 647s Multiply 6.283185307179586 and 1.4862 647s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 647s Multiply 6.283185307179586 and -1.4862 647s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 647s Multiply 6.283185307179586 and -1.4862 647s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.8446522821729963 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 647s Multiply 6.283185307179586 and 1.4862 647s Multiply (8.358816200135708+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (2.474040613088555+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 647s Multiply 6.283185307179586 and 1.9274999999999998 647s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 647s Multiply 6.283185307179586 and -1.9274999999999998 647s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 647s Multiply 6.283185307179586 and -1.9274999999999998 647s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146+0.43993916985591724j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 647s Multiply 6.283185307179586 and 1.9274999999999998 647s Multiply (7.6540236227616205+0.02784360622069905j) and (0.8980275757606146-0.43993916985591724j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (2.474040613088555+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 647s Multiply 6.283185307179586 and 2.5134 647s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 647s Multiply 6.283185307179586 and -2.5134 647s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 647s Multiply 6.283185307179586 and -2.5134 647s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439+0.0840952459318621j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 647s Multiply 6.283185307179586 and 2.5134 647s Multiply (7.6540236227616205+0.02784360622069905j) and (-0.9964577209353439-0.0840952459318621j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (2.474040613088555+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 647s Multiply 6.283185307179586 and 2.6577 647s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 647s Multiply 6.283185307179586 and -2.6577 647s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 647s Multiply 6.283185307179586 and -2.6577 647s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586+0.8364966236804073j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7186936942823524 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 647s Multiply 6.283185307179586 and 2.6577 647s Multiply (7.112309552100759+0.025872972994164686j) and (-0.5479720782770586-0.8364966236804073j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (2.474040613088555+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 647s Multiply 6.283185307179586 and 2.2275 647s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 647s Multiply 6.283185307179586 and -2.2275 647s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 647s Multiply 6.283185307179586 and -2.2275 647s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328-0.9900236577165574j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7734335061305292 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 647s Multiply 6.283185307179586 and 2.2275 647s Multiply (7.6540236227616205+0.02784360622069905j) and (0.14090123193758328+0.9900236577165574j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (2.474040613088555+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 647s Multiply 6.283185307179586 and 1.6461 647s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 647s Multiply 6.283185307179586 and -1.6461 647s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 647s Multiply 6.283185307179586 and -1.6461 647s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219+0.7943722157667106j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7239886357083922 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 647s Multiply 6.283185307179586 and 1.6461 647s Multiply (7.164709152628549+0.026063590885502117j) and (-0.6074312988461219-0.7943722157667106j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (2.474040613088555+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 647s Multiply 6.283185307179586 and 0.8619 647s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 647s Multiply 6.283185307179586 and -0.8619 647s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 647s Multiply 6.283185307179586 and -0.8619 647s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658+0.7628489177356492j) 647s Multiply -1 and array([0, 0, 3]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 647s Multiply (9.89616245235422+0.036j) and 0.7964795718997826 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 647s Multiply 6.283185307179586 and 0.8619 647s Multiply (7.882091233501792+0.028673264588392172j) and (0.6465767771189658-0.7628489177356492j) 647s _space_group.multiplicity: is_value True provide_value True value 4 647s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 647s names in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 647s names in cat -> ['_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.matrix_U'] 647s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 647s Multiply 4.0 and (7.136183774059499+0.032j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 647s Multiply 6.283185307179586 and 0.7978999999999999 647s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 647s Multiply 6.283185307179586 and 0.9769 647s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 647s Multiply 6.283185307179586 and -0.7978999999999999 647s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 647s Multiply 6.283185307179586 and 0.023100000000000037 647s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 647s Multiply 4.0 and (7.136183774059499+0.032j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 647s Multiply 6.283185307179586 and 0.7452 647s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 647s Multiply 6.283185307179586 and 0.7872 647s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 647s Multiply 6.283185307179586 and -0.7452 647s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 647s Multiply 6.283185307179586 and 0.21280000000000002 647s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 647s Multiply 4.0 and (7.136183774059499+0.032j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 647s Multiply 6.283185307179586 and 1.1721 647s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074+0.8825868042612528j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 647s Multiply 6.283185307179586 and 0.46929999999999994 647s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9489765141100168 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 647s Multiply 6.283185307179586 and -1.1721 647s Multiply (27.08828320782179+0.12146899380608216j) and (0.47014947936152074-0.8825868042612528j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 647s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 647s Multiply 6.283185307179586 and 0.5307000000000001 647s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.954241951340578+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 647s Multiply 6.283185307179586 and 1.1884 647s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 647s Multiply 6.283185307179586 and 0.6976 647s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 647s Multiply 6.283185307179586 and -1.1884 647s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 647s Multiply 6.283185307179586 and 0.30240000000000006 647s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.954241951340578+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 647s Multiply 6.283185307179586 and 1.3129 647s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 647s Multiply 6.283185307179586 and 0.5278999999999999 647s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 647s Multiply 6.283185307179586 and -1.3129 647s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 647s Multiply 6.283185307179586 and 0.47209999999999996 647s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.954241951340578+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.972555898138409 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 647s Multiply 6.283185307179586 and 1.5866 647s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806-0.5176686697937444j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.958730971732089 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 647s Multiply 6.283185307179586 and 0.41100000000000014 647s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.972555898138409 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 647s Multiply 6.283185307179586 and -1.5866 647s Multiply (19.27310892232408+0.03501201233298272j) and (-0.8555811757594806+0.5176686697937444j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.958730971732089 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 647s Multiply 6.283185307179586 and 0.589 647s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.954241951340578+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 647s Multiply 6.283185307179586 and 1.7388 647s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 647s Multiply 6.283185307179586 and 0.46699999999999997 647s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 647s Multiply 6.283185307179586 and -1.7388 647s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 647s Multiply 6.283185307179586 and 0.533 647s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.954241951340578+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.972403145927135 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 647s Multiply 6.283185307179586 and 1.6203 647s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 647s Multiply 6.283185307179586 and 0.6353000000000001 647s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.972403145927135 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 647s Multiply 6.283185307179586 and -1.6203 647s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 647s Multiply 6.283185307179586 and 0.3647 647s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.954241951340578+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 647s Multiply 6.283185307179586 and 1.3462 647s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 647s Multiply 6.283185307179586 and 0.7487999999999999 647s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 647s Multiply 6.283185307179586 and -1.3462 647s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 647s Multiply 6.283185307179586 and 0.2512 647s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.954241951340578+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 647s Multiply 6.283185307179586 and 0.8965 647s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 647s Multiply 6.283185307179586 and 0.8219 647s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 647s Multiply 6.283185307179586 and -0.8965 647s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 647s Multiply -1 and array([0, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 647s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 647s Multiply 6.283185307179586 and 0.17810000000000004 647s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 647s _space_group.multiplicity: is_value True provide_value True value 4 647s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 647s names in cat = {'_atom_site.U_equiv_geom_mean', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site.label_component_3', '_atom_site_aniso.B_22', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_33', '_atom_site_aniso.B_11_su', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.occupancy_su', '_atom_site.calc_flag', '_atom_site.restraints', '_atom_site.U_iso_or_equiv', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.disorder_group', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site_aniso.U_22', '_atom_site.U_iso_or_equiv_su', '_atom_site.type_symbol', '_atom_site.constraints', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.label_component_0', '_atom_site.fract_x', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site_aniso.U_23_su', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site_aniso.U_11_su', '_atom_site.B_equiv_geom_mean', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U'} 647s names in cat -> ['_atom_site_aniso.U_13', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.occupancy', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23', '_atom_site.fract_y', '_atom_site.fract_xyz', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site_aniso.matrix_U'] 647s _atom_site_aniso.U_13: is_value False provide_value True value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 647s Multiply 4.0 and (7.0055715899384134+0.032j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 647s Multiply 6.283185307179586 and 1.3484 647s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 647s Multiply 6.283185307179586 and 0.9264 647s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 647s Multiply 6.283185307179586 and -1.3484 647s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 647s [-0.00122291, 0.00518347, -0.00250548], 647s [ 0.00592163, -0.00250548, 0.03507102]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 647s Multiply 6.283185307179586 and 1.0736 647s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 647s Multiply 4.0 and (7.0055715899384134+0.032j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 647s Multiply 6.283185307179586 and 1.1461000000000001 647s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 647s Multiply 6.283185307179586 and 0.8863 647s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 647s Multiply 6.283185307179586 and -1.1461000000000001 647s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 647s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 647s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 647s Multiply 6.283185307179586 and 1.1137000000000001 647s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089, [0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], (0.047+0.032j)] 647s Multiply 4.0 and (7.0055715899384134+0.032j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 647s Multiply 6.283185307179586 and 1.4222000000000001 647s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 647s Multiply 6.283185307179586 and 0.7192 647s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 647s Multiply 6.283185307179586 and -1.4222000000000001 647s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 647s [-0.00045859, 0.00518347, -0.00250548], 647s [ 0.00626996, -0.00250548, 0.05219872]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 647s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 647s Multiply 6.283185307179586 and 1.2808000000000002 647s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.815547239854071+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 647s Multiply 6.283185307179586 and 1.6054 647s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.965677067624235 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 647s Multiply 6.283185307179586 and 0.7806 647s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 647s Multiply 6.283185307179586 and -1.6054 647s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 647s [ 0. , 0.0056547 , -0.0014317 ], 647s [ 0.00174166, -0.0014317 , 0.01875892]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.965677067624235 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 647s Multiply 6.283185307179586 and 1.2194 647s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.815547239854071+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 647s Multiply 6.283185307179586 and 1.6274 647s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 647s Multiply 6.283185307179586 and 0.7133999999999999 647s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 647s Multiply 6.283185307179586 and -1.6274 647s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 647s [ 0.00045859, 0.0050264 , -0.00250548], 647s [ 0.00104499, -0.00250548, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9571711735006312 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 647s Multiply 6.283185307179586 and 1.2866 647s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.815547239854071+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 647s Multiply 6.283185307179586 and 1.8655 647s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 647s Multiply 6.283185307179586 and 0.6321000000000002 647s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 647s Multiply 6.283185307179586 and -1.8655 647s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 647s [ 0.00168151, 0.00644007, -0.00357926], 647s [ 0.00104499, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 647s Multiply 6.283185307179586 and 1.3679 647s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.815547239854071+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 647s Multiply 6.283185307179586 and 2.0805 647s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 647s Multiply 6.283185307179586 and 0.6253000000000001 647s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 647s Multiply 6.283185307179586 and -2.0805 647s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 647s [ 0.0021401 , 0.00534055, -0.00357926], 647s [-0.00208999, -0.00357926, 0.03670223]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 647s Multiply 6.283185307179586 and 1.3747 647s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.815547239854071+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 647s Multiply 6.283185307179586 and 2.0648 647s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 647s Multiply 6.283185307179586 and 0.6908 647s Multiply (18.395735184927588+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 647s Multiply 6.283185307179586 and -2.0648 647s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 647s [ 0.00168151, 0.00659715, -0.00357926], 647s [-0.00069666, -0.00357926, 0.02854618]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9550178966516092 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 647s Multiply 6.283185307179586 and 1.3092000000000001 647s Multiply (18.395735184927588+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.815547239854071+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 647s Multiply 6.283185307179586 and 1.8259 647s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 647s Multiply 6.283185307179586 and 0.7690999999999999 647s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, 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(19.262188959416285+0.036j) and 0.9584279443757461 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 647s Multiply 6.283185307179586 and -1.8259 647s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 647s [ 0.00045859, 0.00408395, -0.00178963], 647s [-0.00069666, -0.00178963, 0.03588662]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9533386884258271 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 647s Multiply 6.283185307179586 and 1.2309 647s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 647s _atom_site.site_symmetry_multiplicity: is_value True provide_value True value [4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0, 4.0] 647s _atom_site.occupancy: is_value False provide_value True value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 647s Multiply 4.0 and 1.0 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 647s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 647s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 647s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 647s _atom_type_scat.source: is_value False provide_value True value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 647s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 647s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 647s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 647s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 647s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 647s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 647s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 647s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 647s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 647s _atom_type_scat.cromer_mann_coeffs: is_value False provide_value True value [[0.2508, 3.0485, 13.2771, 2.2868, 5.7011, 1.5463, 0.3239, 0.867, 32.9089], [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], [0.003038, 0.493002, 10.5109, 0.322912, 26.1257, 0.140191, 3.14236, 0.04081, 57.7997]] 647s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 647s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1', 0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512, [0.2156, 2.31, 20.8439, 1.02, 10.2075, 1.5886, 0.5687, 0.865, 51.6512], (0.017+0.009j)] 647s Multiply 4.0 and (4.815547239854071+0.009j) 647s names in cat = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description', '_space_group_symop.id'} 647s names in cat -> ['_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.RT'] 647s _space_group_symop.T: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) 647s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[1., 0., 0.], 647s [0., 1., 0.], 647s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 647s Multiply 6.283185307179586 and 1.3514 647s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., 1., 0.], 647s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 647s Multiply 6.283185307179586 and 0.8669999999999999 647s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) 647s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[-1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 647s Multiply 6.283185307179586 and -1.3514 647s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 647s Multiply -1 and array([1, 1, 1]) 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s _atom_site.tensor_beta: is_value False provide_value True value [[[0.004314228357823332, -0.0012229144412099233, 0.005921632195094769], [-0.0012229144412099233, 0.005183474683224992, -0.0025054832454056973], [0.005921632195094769, -0.002505483245405697, 0.035071015353445055]], [[0.004909294338212758, -8.112210197546093e-19, 0.00016713432287710392], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.026914965271248537]], [[0.004909294338212758, -0.00045859291545372125, 0.006269963500688577], [-0.0004585929154537213, 0.005183474683224992, -0.0025054832454056973], [0.006269963500688577, -0.002505483245405697, 0.052198720526057764]], [[0.004165461862725976, 0.0, 0.0017416565279690496], [0.0, 0.005654699654427262, -0.0014317047116603982], [0.0017416565279690498, -0.0014317047116603982, 0.018758915189052008]], [[0.00401669536762862, 0.00045859291545372125, 0.0010449939167814298], [0.0004585929154537213, 0.005026399692824234, -0.0025054832454056973], [0.0010449939167814298, -0.002505483245405697, 0.028546175287687842]], [[0.006545725784283677, 0.0016815073566636446, 0.0010449939167814298], [0.0016815073566636444, 0.00644007460643105, -0.0035792617791509957], [0.0010449939167814298, -0.003579261779150996, 0.028546175287687842]], [[0.00847969022054931, 0.002140100272117366, -0.0020899878335628595], [0.002140100272117366, 0.005340549673625749, -0.0035792617791509957], [-0.0020899878335628595, -0.003579261779150996, 0.036702225369884364]], [[0.00847969022054931, 0.0016815073566636446, -0.0006966626111876197], [0.0016815073566636444, 0.006597149596831807, -0.0035792617791509957], [-0.0006966626111876198, -0.003579261779150996, 0.028546175287687842]], [[0.006545725784283677, 0.00045859291545372125, -0.0006966626111876197], [0.0004585929154537213, 0.00408394975041969, -0.0017896308895754979], [-0.0006966626111876198, -0.001789630889575498, 0.03588662036166471]], [[0.004314228357823332, 0.0007643215257562021, 0.0020899878335628595], [0.0007643215257562021, 0.004398099731221205, -0.0007158523558301991], [0.0020899878335628595, -0.0007158523558301991, 0.02528375525480923]]] 647s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 647s [ 0.00076432, 0.0043981 , -0.00071585], 647s [ 0.00208999, -0.00071585, 0.02528376]]) 647s _space_group_symop.rt: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) 647s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 647s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 647s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 647s _atom_site.fract_xyz: is_value False provide_value True value [[0.5505, 0.6374, 0.1605], [0.4009, 0.5162, 0.229], [0.2501, 0.5707, 0.6014], [0.417, 0.693, 0.4954], [0.3145, 0.6704, 0.6425], [0.2789, 0.7488, 0.8378], [0.3417, 0.8529, 0.8859], [0.4445, 0.8778, 0.7425], [0.4797, 0.7975, 0.5487], [0.4549, 0.6092, 0.2873]] 647s Multiply array([[ 1., 0., 0.], 647s [ 0., -1., 0.], 647s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 647s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 647s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 647s Multiply 6.283185307179586 and 1.133 647s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 647s _space_group.multiplicity: is_value True provide_value True value 4 647s Adding _refln.f_complex, found pre-existing names: ['_refln.index_h', '_refln.form_factor_table', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.f_meas', '_refln.index_l'] 647s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 647s _refln.f_complex: is_value True provide_value True value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 647s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex']} 650s xSet _refln.f_complex to derived value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 650s Function passed variables (-24.483011935688936-0.1453151387314724j) 650s Function passed variables (-32.10013070476692-0.022105624142555236j) 650s Function passed variables (6.968572973478578+0.035679441751802266j) 650s Adding _refln.f_calc, found pre-existing names: ['_refln.f_complex', '_refln.index_h', '_refln.form_factor_table', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.index_k', '_refln.f_meas', '_refln.index_l'] 650s _refln.f_complex: is_value True provide_value False value [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] 650s Turning [(-24.483011935688936-0.1453151387314724j), (-32.10013070476692-0.022105624142555236j), (6.968572973478578+0.035679441751802266j)] into string 650s _refln.f_calc: is_value True provide_value False value [24.48344317968025, 32.100138316239985, 6.9686643131420665] 650s Turning [24.48344317968025, 32.100138316239985, 6.9686643131420665] into string 650s Loop info:{1: ['_space_group_symop.operation_xyz', '_space_group_symop.seitz_matrix', '_space_group_symop.r', '_space_group_symop.t', '_space_group_symop.rt'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.dispersion'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.site_symmetry_multiplicity', '_atom_site.type_symbol', '_atom_site.tensor_beta'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.matrix_u'], 7: ['_model_site.label', '_model_site.symop', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.hkl', '_refln.sin_theta_over_lambda', '_refln.form_factor_table', '_refln.f_complex', '_refln.f_calc']} 650s Set _refln.F_calc to derived value [24.48344317968025, 32.100138316239985, 6.9686643131420665] 650s Result: [24.48344317968025, 32.100138316239985, 6.9686643131420665] Target: ['23.993', '32.058', '6.604'] 650s CIF_CORE3.0.06 is a DDLm dictionary 650s Import mode All applied to following frames 650s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 650s COM_VAL1.4.05 is a DDLm dictionary 650s Import mode All applied to following frames 650s [] 650s Loopable cats:[] 650s Expansion list:{} 650s Expansion cat/obj values: {} 650s Keys for categories{} 650s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 650s TEMPL_ATTR1.4.08 is a DDLm dictionary 650s Import mode All applied to following frames 650s [] 650s Loopable cats:[] 650s Expansion list:{} 650s Expansion cat/obj values: {} 650s Keys for categories{} 650s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 650s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 650s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 650s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 650s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 650s Doing full dictionary initialisation 650s Target id: _cell.reciprocal_orthogonal_matrix 650s Target id: _refln.f_complex 650s Found explicit loop category alias: r for refln 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_type_scat 650s Target id: _refln.b_meas 650s Target id: _atom_sites_cartn_transform.mat_12 650s Target id: _geom_hbond.angle_dha 650s Found explicit loop category alias: a for geom_hbond 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_site 650s Target id: _refln.d_spacing 650s Target id: geom_torsion 650s Syntax error at position 1410, line 55290 token =, value = 650s Surrounding text: .atom_site_label_1 = m1.label 650s .atom_site_label_2 *= m2.label 650s .atom_site_label_3 = m3.label 650s 650s Syntax error in method for geom_torsion; leaving as is 650s ("", 'SyntaxError()') 650s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 650s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 650s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 650s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 650s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 650s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 650s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 650s tok = call_errorfunc(self.errorfunc, errtoken, self) 650s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 650s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 650s r = errorfunc(token) 650s ^^^^^^^^^^^^^^^^ 650s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 650s raise SyntaxError 650s None 650s Target id: geom_angle 650s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 650s dmin = ciffile['_geom.bond_distance_min'] 650s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_model_site.label'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range1 = range(len(ciffile[__pycitems[0]])) 650s for i in __loop_range1: 650s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 650s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_model_site.label'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range2 = range(len(ciffile[__pycitems[0]])) 650s for j in __loop_range2: 650s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 650s continue 650s 650s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 650s 650s d1 = numpy.linalg.norm( v1) 650s 650s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 650s continue 650s 650s 650s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 650s 650s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_model_site.label'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range3 = range(len(ciffile[__pycitems[0]])) 650s __loop_range3 = [a for a in __loop_range3 if a > j] 650s for k in __loop_range3: 650s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 650s continue 650s 650s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 650s 650s d2 = numpy.linalg.norm( v2) 650s 650s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 650s continue 650s 650s 650s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 650s 650s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 650s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 650s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 650s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 650s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 650s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 650s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 650s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 650s 650s 650s 650s 650s 650s 650s 650s 650s Target id: _cell.convert_uij_to_betaij 650s Found explicit loop category alias: c for cell 650s Target id: _cell.orthogonal_matrix 650s Found explicit loop category alias: c for cell 650s Target id: _refln.form_factor_table 650s Found explicit loop category alias: r for refln 650s Target id: _geom_contact.distance 650s Found explicit loop category alias: c for geom_contact 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_site 650s Target id: _cell.vector_b 650s Target id: _geom_bond.distance 650s Found explicit loop category alias: b for geom_bond 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_site 650s Target id: _refln.a_meas 650s Target id: _cell.metric_tensor 650s Found explicit loop category alias: c for cell 650s Target id: _atom_type_scat.dispersion_real 650s Found explicit loop category alias: q for atom_type_scat 650s Target id: _refln.f_squared_meas_su 650s Target id: _cell.vector_c 650s Target id: _cell_measurement_refln.hkl 650s Found explicit loop category alias: c for cell_measurement_refln 650s Target id: _atom_sites_cartn_transform.vector 650s Target id: _refln.hkl 650s Found explicit loop category alias: r for refln 650s Target id: _diffrn_standard_refln.hkl 650s Found explicit loop category alias: d for diffrn_standard_refln 650s Target id: _refln.phase_calc 650s Target id: _space_group.crystal_system 650s Target id: _model_site.fract_xyz 650s Found explicit loop category alias: m for model_site 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_site 650s Target id: _refln.a_calc 650s Target id: _atom_sites_cartn_transform.mat_31 650s Target id: _atom_sites_cartn_transform.mat_11 650s Target id: _model_site.radius_bond 650s Found explicit loop category alias: m for model_site 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_type 650s Target id: _diffrn_refln.hkl 650s Found explicit loop category alias: a for diffrn_refln 650s Target id: _space_group_symop.id 650s Target id: _cell.reciprocal_angle_beta 650s Found explicit loop category alias: c for cell 650s Target id: _refine_diff.density_rms 650s Target id: _cell.volume 650s Found explicit loop category alias: c for cell 650s Target id: _atom_sites_fract_transform.vector 650s Found explicit loop category alias: t for atom_sites_fract_transform 650s Target id: _refine_diff.density_max 650s Target id: _refln.f_meas_su 650s Target id: _refln.f_squared_calc 650s Target id: _cell.atomic_mass 650s Target id: _diffrn_reflns.limit_max 650s Found explicit loop category alias: t for diffrn_reflns 650s Target id: _refln.sin_theta_over_lambda 650s Found explicit loop category alias: r for refln 650s Target id: _atom_site_aniso.type_symbol 650s Target id: _model_site.adp_eigen_system 650s Target id: _space_group_symop.r 650s Target id: _cell.reciprocal_length_c 650s Target id: _space_group.multiplicity 650s Target id: _exptl_crystal.colour 650s Target id: _diffrn_reflns.limit_min 650s Found explicit loop category alias: t for diffrn_reflns 650s Target id: _atom_site_aniso.matrix_b 650s Found explicit loop category alias: a for atom_site_aniso 650s Target id: _atom_site.site_symmetry_multiplicity 650s Found explicit loop category alias: a for atom_site 650s Target id: _atom_sites_cartn_transform.mat_13 650s Target id: _refine_ls.r_factor_all 650s Target id: _space_group_symop.t 650s Target id: _reflns.limit_min 650s Found explicit loop category alias: t for reflns 650s Target id: atom_type 650s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 650s typelist = list() 650s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_atom_site.label'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range1 = range(len(ciffile[__pycitems[0]])) 650s for __pi1 in __loop_range1: 650s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 650s if type not in typelist: 650s typelist = drel_runtime.aug_append(typelist,type) 650s 650s 650s 650s for type in copy(typelist): 650s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 650s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 650s 650s 650s 650s Target id: _cell.reciprocal_vector_b 650s Found explicit loop category alias: c for cell 650s Target id: _atom_sites_cartn_transform.mat_23 650s Target id: _refln.b_calc 650s Target id: _atom_sites_cartn_transform.mat_22 650s Target id: _reflns_shell.d_res_limits 650s Found explicit loop category alias: s for reflns_shell 650s Target id: _model_site.type_symbol 650s Target id: _cell.convert_uiso_to_uij 650s Found explicit loop category alias: c for cell 650s Target id: _atom_site.cartn_xyz 650s Found explicit loop category alias: a for atom_site 650s Target id: _atom_sites_cartn_transform.mat_21 650s Target id: _cell.reciprocal_metric_tensor 650s Found explicit loop category alias: c for cell 650s Target id: _refine_diff.density_min 650s Target id: _cell.reciprocal_angle_alpha 650s Found explicit loop category alias: c for cell 650s Target id: _exptl_crystal.f_000 650s Target id: _atom_sites_cartn_transform.matrix 650s Target id: _refln.f_meas 650s Target id: _refln.intensity_calc 650s Target id: _atom_type.radius_contact 650s Target id: _geom_hbond.distance_dh 650s Found explicit loop category alias: g for geom_hbond 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_site 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_site 650s Target id: _space_group_symop.rt 650s Target id: _display_colour.rgb 650s Found explicit loop category alias: c for display_colour 650s Target id: model_site 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_type 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_type 650s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 650s atomlist = list() 650s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_atom_site.label'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range1 = range(len(ciffile[__pycitems[0]])) 650s for __pi1 in __loop_range1: 650s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 650s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 650s 650s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 650s 650s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 650s 650s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 650s 650s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 650s 650s 650s molelist = list() 650s dmin = ciffile['_geom.bond_distance_min'] 650s m = 0 650s n = 0 650s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 650s if m1!=0: 650s continue 650s 650s m = drel_runtime.aug_add(m,1) 650s 650s n = drel_runtime.aug_add(n,1) 650s 650s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 650s 650s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 650s 650s while True: 650s connect = "no" 650s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 650s if m2!=m: 650s continue 650s 650s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 650s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 650s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_space_group_symop.id'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range2 = range(len(ciffile[__pycitems[0]])) 650s for ns in __loop_range2: 650s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 650s bxyz,tran = Closest( axyz,a2,ciffile) 650s 650s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 650s 650s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 650s 650s if d>dmin and d %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_model_site.label'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range1 = range(len(ciffile[__pycitems[0]])) 650s for __pi1 in __loop_range1: 650s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 650s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 650s 650s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_model_site.label'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range2 = range(len(ciffile[__pycitems[0]])) 650s for __pi2 in __loop_range2: 650s if ciffile["_model_site.symop"][__pi2]!='1_555': 650s continue 650s 650s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 650s 650s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 650s 650s label = ciffile["_model_site.label"][__pi2] 650s 650s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_space_group_symop.id'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range3 = range(len(ciffile[__pycitems[0]])) 650s for ns in __loop_range3: 650s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 650s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 650s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 650s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 650s tran = list( StarList([i,j,k])) 650s bxyz = drel_runtime.drel_add(axyz,tran) 650s 650s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 650s 650s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 650s 650s if dradc: 650s continue 650s 650s 650s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 650s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 650s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 650s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 650s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 650s 650s 650s 650s 650s 650s 650s 650s 650s 650s 650s 650s 650s Target id: _atom_type.key 650s Target id: _atom_sites_cartn_transform.mat_32 650s Target id: _atom_type_scat.hi_ang_fox_coeffs 650s Found explicit loop category alias: t for atom_type_scat 650s Target id: geom_bond 650s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 650s dmin = ciffile['_geom.bond_distance_min'] 650s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_model_site.label'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range1 = range(len(ciffile[__pycitems[0]])) 650s for i in __loop_range1: 650s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 650s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 650s print('names in cat = %s' % repr(__pyallitems)) 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('names in cat -> %s' % repr(__pycitems)) 650s if len(__pycitems)==0: 650s __pydummy = ciffile['_model_site.label'] 650s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 650s print('After category creation, names in cat ->' + repr(__pycitems)) 650s 650s __loop_range2 = range(len(ciffile[__pycitems[0]])) 650s for j in __loop_range2: 650s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 650s continue 650s 650s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 650s 650s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 650s continue 650s 650s 650s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 650s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 650s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 650s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 650s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 650s 650s 650s 650s 650s 650s 650s Target id: _atom_sites_fract_transform.matrix 650s Found explicit loop category alias: a for atom_sites_fract_transform 650s Target id: _exptl_crystal_face.hkl 650s Found explicit loop category alias: f for exptl_crystal_face 650s Target id: _atom_sites_cartn_transform.mat_33 650s Target id: _cell.reciprocal_angle_gamma 650s Found explicit loop category alias: c for cell 650s Target id: _diffrn_orient_matrix.ubij 650s Found explicit loop category alias: o for diffrn_orient_matrix 650s Target id: _cell.reciprocal_vector_c 650s Found explicit loop category alias: c for cell 650s Target id: _diffrn_orient_refln.hkl 650s Found explicit loop category alias: a for diffrn_orient_refln 650s Target id: _atom_type_scat.dispersion_imag 650s Found explicit loop category alias: q for atom_type_scat 650s Target id: _atom_site.type_symbol 650s Target id: _model_site.radius_contact 650s Found explicit loop category alias: m for model_site 650s Found category used as item tag: subscribing 650s Set sub_subject to atom_type 650s Target id: _cell.reciprocal_vector_a 650s Found explicit loop category alias: c for cell 650s Target id: _exptl_crystal.density_diffrn 650s Target id: _cell.reciprocal_length_a 650s Target id: _diffrn_reflns_transf_matrix.tij 650s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 650s Target id: _atom_type.number_in_cell 650s Found explicit loop category alias: t for atom_type 650s Target id: _cell.vector_a 650s Target id: _refln.f_squared_meas 650s Target id: _cell.reciprocal_length_b 650s Target id: _model_site.adp_matrix_beta 650s Found explicit loop category alias: m for model_site 650s Set sub_subject to atom_site 650s Set sub_subject to space_group_symop 650s Target id: _atom_site.fract_xyz 650s Found explicit loop category alias: a for atom_site 650s Target id: _atom_type_scat.cromer_mann_coeffs 650s Found explicit loop category alias: t for atom_type_scat 650s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 650s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 650s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 650s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 650s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 650s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 650s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 650s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 650s def Symop (n,t,ciffile): 650s d = drel_runtime.drel_add(t,5) 650s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 650s 650s 650s return Symop 650s 650s Set sub_subject to space_group_symop 650s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 650s def SymEquiv (c,x,ciffile): 650s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 650s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 650s 650s 650s return SymEquiv 650s 650s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 650s def SymLat (s,ciffile): 650s if s[0]==' ': 650s v = StarList([5,5,5]) 650s 650s else: 650s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 650s 650s SymLat = numpy.subtract(v,5) 650s 650s 650s return SymLat 650s 650s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 650s def AtomType (s,ciffile): 650s m = len( s) 650s n = 1 650s 650s if m>1 and s[1] not in '0123456789': 650s n = 2 650s 650s 650s if m>2 and s[2] in '+-': 650s n = 3 650s 650s 650s if m>3 and s[3] in '+-': 650s n = 4 650s 650s 650s AtomType = s[0:n] 650s 650s 650s return AtomType 650s 650s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 650s def SymKey (s,ciffile): 650s if s=='.': 650s n = 1 650s 650s else: 650s n = int( s[0]) 650s 650s SymKey = n 650s 650s 650s return SymKey 650s 650s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 653s .def SeitzFromJones (j,ciffile): 653s joneschrs = "123456xyz/,+- " 653s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 653s 653s axis = 0 653s 653s sign = 1 653s 653s inum = 0 653s 653s for i in range(0,numpy.subtract(len( j),1)+1,1): 653s c = j[i] 653s if c not in joneschrs: 653s print( 'illegal char in symmetry xyz') 653s 653s 653s if c==' ': 653s continue 653s 653s 653s if c==',': 653s axis = drel_runtime.aug_add(axis,1) 653s inum = 0 653s 653s sign = 1 653s 653s 653s elif c=='+': 653s sign = drel_runtime.drel_dot(+1,1) 653s 653s elif c=='-': 653s sign = drel_runtime.drel_dot(-1,1) 653s 653s elif c=='x': 653s s[axis,0] = sign 653s 653s elif c=='y': 653s s[axis,1] = sign 653s 653s elif c=='z': 653s s[axis,2] = sign 653s 653s else: 653s if inum==0: 653s m = int( c) 653s 653s if inum==1 and c!='/': 653s print( 'illegal num in symmetry xyz') 653s 653s 653s if inum==2: 653s n = int( c) 653s if n==5: 653s print( 'illegal translation in symmetry xyz') 653s 653s 653s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 653s 653s sign = 1 653s 653s 653s 653s inum = drel_runtime.aug_add(inum,1) 653s 653s 653s 653s 653s 653s SeitzFromJones = s 653s 653s 653s return SeitzFromJones 653s 653s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 653s def Closest (v,w,ciffile): 653s d = numpy.subtract(v,w) 653s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 653s 653s Closest = list( [drel_runtime.drel_add(v,t),t]) 653s 653s 653s return Closest 653s 653s CIF_CORE3.0.06 is a DDLm dictionary 653s Import mode All applied to following frames 653s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 653s COM_VAL1.4.05 is a DDLm dictionary 653s Import mode All applied to following frames 653s [] 653s Loopable cats:[] 653s Expansion list:{} 653s Expansion cat/obj values: {} 653s Keys for categories{} 653s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 653s TEMPL_ATTR1.4.08 is a DDLm dictionary 653s Import mode All applied to following frames 653s [] 653s Loopable cats:[] 653s Expansion list:{} 653s Expansion cat/obj values: {} 653s Keys for categories{} 653s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 653s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 653s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 653s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 653s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 653s Doing full dictionary initialisation 653s Target id: _cell.reciprocal_orthogonal_matrix 653s Target id: _refln.f_complex 653s Found explicit loop category alias: r for refln 653s Found category used as item tag: subscribing 653s Set sub_subject to atom_type_scat 653s Target id: _refln.b_meas 653s Target id: _atom_sites_cartn_transform.mat_12 653s Target id: _geom_hbond.angle_dha 653s Found explicit loop category alias: a for geom_hbond 653s Found category used as item tag: subscribing 653s Set sub_subject to atom_site 653s Target id: _refln.d_spacing 653s Target id: geom_torsion 653s Syntax error at position 1410, line 61344 token =, value = 653s Surrounding text: .atom_site_label_1 = m1.label 653s .atom_site_label_2 *= m2.label 653s .atom_site_label_3 = m3.label 653s 653s Syntax error in method for geom_torsion; leaving as is 653s ("", 'SyntaxError()') 653s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 653s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 653s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 653s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 653s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 653s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 654s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 654s tok = call_errorfunc(self.errorfunc, errtoken, self) 654s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 654s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 654s r = errorfunc(token) 654s ^^^^^^^^^^^^^^^^ 654s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 654s raise SyntaxError 654s None 654s Target id: geom_angle 654s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 654s dmin = ciffile['_geom.bond_distance_min'] 654s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 654s print('names in cat = %s' % repr(__pyallitems)) 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('names in cat -> %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_model_site.label'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range1 = range(len(ciffile[__pycitems[0]])) 654s for i in __loop_range1: 654s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 654s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 654s print('names in cat = %s' % repr(__pyallitems)) 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('names in cat -> %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_model_site.label'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range2 = range(len(ciffile[__pycitems[0]])) 654s for j in __loop_range2: 654s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 654s continue 654s 654s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 654s 654s d1 = numpy.linalg.norm( v1) 654s 654s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 654s continue 654s 654s 654s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 654s 654s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 654s print('names in cat = %s' % repr(__pyallitems)) 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('names in cat -> %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_model_site.label'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range3 = range(len(ciffile[__pycitems[0]])) 654s __loop_range3 = [a for a in __loop_range3 if a > j] 654s for k in __loop_range3: 654s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 654s continue 654s 654s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 654s 654s d2 = numpy.linalg.norm( v2) 654s 654s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 654s continue 654s 654s 654s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 654s 654s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 654s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 654s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 654s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 654s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 654s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 654s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 654s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 654s 654s 654s 654s 654s 654s 654s 654s 654s Target id: _cell.convert_uij_to_betaij 654s Found explicit loop category alias: c for cell 654s Target id: _cell.orthogonal_matrix 654s Found explicit loop category alias: c for cell 654s Target id: _refln.form_factor_table 654s Found explicit loop category alias: r for refln 654s Target id: _geom_contact.distance 654s Found explicit loop category alias: c for geom_contact 654s Found category used as item tag: subscribing 654s Set sub_subject to atom_site 654s Target id: _cell.vector_b 654s Target id: _geom_bond.distance 654s Found explicit loop category alias: b for geom_bond 654s Found category used as item tag: subscribing 654s Set sub_subject to atom_site 654s Target id: _refln.a_meas 654s Target id: _cell.metric_tensor 654s Found explicit loop category alias: c for cell 654s Target id: _atom_type_scat.dispersion_real 654s Found explicit loop category alias: q for atom_type_scat 654s Target id: _refln.f_squared_meas_su 654s Target id: _cell.vector_c 654s Target id: _cell_measurement_refln.hkl 654s Found explicit loop category alias: c for cell_measurement_refln 654s Target id: _atom_sites_cartn_transform.vector 654s Target id: _refln.hkl 654s Found explicit loop category alias: r for refln 654s Target id: _diffrn_standard_refln.hkl 654s Found explicit loop category alias: d for diffrn_standard_refln 654s Target id: _refln.phase_calc 654s Target id: _space_group.crystal_system 654s Target id: _model_site.fract_xyz 654s Found explicit loop category alias: m for model_site 654s Found category used as item tag: subscribing 654s Set sub_subject to atom_site 654s Target id: _refln.a_calc 654s Target id: _atom_sites_cartn_transform.mat_31 654s Target id: _atom_sites_cartn_transform.mat_11 654s Target id: _model_site.radius_bond 654s Found explicit loop category alias: m for model_site 654s Found category used as item tag: subscribing 654s Set sub_subject to atom_type 654s Target id: _diffrn_refln.hkl 654s Found explicit loop category alias: a for diffrn_refln 654s Target id: _space_group_symop.id 654s Target id: _cell.reciprocal_angle_beta 654s Found explicit loop category alias: c for cell 654s Target id: _refine_diff.density_rms 654s Target id: _cell.volume 654s Found explicit loop category alias: c for cell 654s Target id: _atom_sites_fract_transform.vector 654s Found explicit loop category alias: t for atom_sites_fract_transform 654s Target id: _refine_diff.density_max 654s Target id: _refln.f_meas_su 654s Target id: _refln.f_squared_calc 654s Target id: _cell.atomic_mass 654s Target id: _diffrn_reflns.limit_max 654s Found explicit loop category alias: t for diffrn_reflns 654s Target id: _refln.sin_theta_over_lambda 654s Found explicit loop category alias: r for refln 654s Target id: _atom_site_aniso.type_symbol 654s Target id: _model_site.adp_eigen_system 654s Target id: _space_group_symop.r 654s Target id: _cell.reciprocal_length_c 654s Target id: _space_group.multiplicity 654s Target id: _exptl_crystal.colour 654s Target id: _diffrn_reflns.limit_min 654s Found explicit loop category alias: t for diffrn_reflns 654s Target id: _atom_site_aniso.matrix_b 654s Found explicit loop category alias: a for atom_site_aniso 654s Target id: _atom_site.site_symmetry_multiplicity 654s Found explicit loop category alias: a for atom_site 654s Target id: _atom_sites_cartn_transform.mat_13 654s Target id: _refine_ls.r_factor_all 654s Target id: _space_group_symop.t 654s Target id: _reflns.limit_min 654s Found explicit loop category alias: t for reflns 654s Target id: atom_type 654s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 654s typelist = list() 654s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 654s print('names in cat = %s' % repr(__pyallitems)) 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('names in cat -> %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_atom_site.label'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range1 = range(len(ciffile[__pycitems[0]])) 654s for __pi1 in __loop_range1: 654s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 654s if type not in typelist: 654s typelist = drel_runtime.aug_append(typelist,type) 654s 654s 654s 654s for type in copy(typelist): 654s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 654s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 654s 654s 654s 654s Target id: _cell.reciprocal_vector_b 654s Found explicit loop category alias: c for cell 654s Target id: _atom_sites_cartn_transform.mat_23 654s Target id: _refln.b_calc 654s Target id: _atom_sites_cartn_transform.mat_22 654s Target id: _reflns_shell.d_res_limits 654s Found explicit loop category alias: s for reflns_shell 654s Target id: _model_site.type_symbol 654s Target id: _cell.convert_uiso_to_uij 654s Found explicit loop category alias: c for cell 654s Target id: _atom_site.cartn_xyz 654s Found explicit loop category alias: a for atom_site 654s Target id: _atom_sites_cartn_transform.mat_21 654s Target id: _cell.reciprocal_metric_tensor 654s Found explicit loop category alias: c for cell 654s Target id: _refine_diff.density_min 654s Target id: _cell.reciprocal_angle_alpha 654s Found explicit loop category alias: c for cell 654s Target id: _exptl_crystal.f_000 654s Target id: _atom_sites_cartn_transform.matrix 654s Target id: _refln.f_meas 654s Target id: _refln.intensity_calc 654s Target id: _atom_type.radius_contact 654s Target id: _geom_hbond.distance_dh 654s Found explicit loop category alias: g for geom_hbond 654s Found category used as item tag: subscribing 654s Set sub_subject to atom_site 654s Found category used as item tag: subscribing 654s Set sub_subject to atom_site 654s Target id: _space_group_symop.rt 654s Target id: _display_colour.rgb 654s Found explicit loop category alias: c for display_colour 654s Target id: model_site 654s Found category used as item tag: subscribing 654s Set sub_subject to atom_type 654s Found category used as item tag: subscribing 654s Set sub_subject to atom_type 654s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 654s atomlist = list() 654s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 654s print('names in cat = %s' % repr(__pyallitems)) 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('names in cat -> %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_atom_site.label'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range1 = range(len(ciffile[__pycitems[0]])) 654s for __pi1 in __loop_range1: 654s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 654s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 654s 654s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 654s 654s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 654s 654s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 654s 654s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 654s 654s 654s molelist = list() 654s dmin = ciffile['_geom.bond_distance_min'] 654s m = 0 654s n = 0 654s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 654s if m1!=0: 654s continue 654s 654s m = drel_runtime.aug_add(m,1) 654s 654s n = drel_runtime.aug_add(n,1) 654s 654s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 654s 654s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 654s 654s while True: 654s connect = "no" 654s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 654s if m2!=m: 654s continue 654s 654s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 654s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 654s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 654s print('names in cat = %s' % repr(__pyallitems)) 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('names in cat -> %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_space_group_symop.id'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range2 = range(len(ciffile[__pycitems[0]])) 654s for ns in __loop_range2: 654s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 654s bxyz,tran = Closest( axyz,a2,ciffile) 654s 654s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 654s 654s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 654s 654s if d>dmin and d %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_model_site.label'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range1 = range(len(ciffile[__pycitems[0]])) 654s for __pi1 in __loop_range1: 654s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 654s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 654s 654s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 654s print('names in cat = %s' % repr(__pyallitems)) 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('names in cat -> %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_model_site.label'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range2 = range(len(ciffile[__pycitems[0]])) 654s for __pi2 in __loop_range2: 654s if ciffile["_model_site.symop"][__pi2]!='1_555': 654s continue 654s 654s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 654s 654s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 654s 654s label = ciffile["_model_site.label"][__pi2] 654s 654s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 654s print('names in cat = %s' % repr(__pyallitems)) 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('names in cat -> %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_space_group_symop.id'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range3 = range(len(ciffile[__pycitems[0]])) 654s for ns in __loop_range3: 654s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 654s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 654s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 654s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 654s tran = list( StarList([i,j,k])) 654s bxyz = drel_runtime.drel_add(axyz,tran) 654s 654s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 654s 654s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 654s 654s if dradc: 654s continue 654s 654s 654s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 654s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 654s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 654s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 654s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 654s 654s 654s 654s 654s 654s 654s 654s 654s 654s 654s 654s 654s Target id: _atom_type.key 654s Target id: _atom_sites_cartn_transform.mat_32 654s Target id: _atom_type_scat.hi_ang_fox_coeffs 654s Found explicit loop category alias: t for atom_type_scat 654s Target id: geom_bond 654s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 654s dmin = ciffile['_geom.bond_distance_min'] 654s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 654s print('names in cat = %s' % repr(__pyallitems)) 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('names in cat -> %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_model_site.label'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range1 = range(len(ciffile[__pycitems[0]])) 654s for i in __loop_range1: 654s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 654s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 654s print('names in cat = %s' % repr(__pyallitems)) 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('names in cat -> %s' % repr(__pycitems)) 654s if len(__pycitems)==0: 654s __pydummy = ciffile['_model_site.label'] 654s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 654s print('After category creation, names in cat ->' + repr(__pycitems)) 654s 654s __loop_range2 = range(len(ciffile[__pycitems[0]])) 654s for j in __loop_range2: 654s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 654s continue 654s 654s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 654s 654s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 654s continue 654s 654s 654s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 654s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 654s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 654s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 654s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 654s 654s 654s 654s 654s 654s 654s Target id: _atom_sites_fract_transform.matrix 654s Found explicit loop category alias: a for atom_sites_fract_transform 654s Target id: _exptl_crystal_face.hkl 654s Found explicit loop category alias: f for exptl_crystal_face 654s Target id: _atom_sites_cartn_transform.mat_33 654s Target id: _cell.reciprocal_angle_gamma 654s Found explicit loop category alias: c for cell 654s Target id: _diffrn_orient_matrix.ubij 654s Found explicit loop category alias: o for diffrn_orient_matrix 654s Target id: _cell.reciprocal_vector_c 654s Found explicit loop category alias: c for cell 654s Target id: _diffrn_orient_refln.hkl 654s Found explicit loop category alias: a for diffrn_orient_refln 654s Target id: _atom_type_scat.dispersion_imag 654s Found explicit loop category alias: q for atom_type_scat 654s Target id: _atom_site.type_symbol 654s Target id: _model_site.radius_contact 654s Found explicit loop category alias: m for model_site 654s Found category used as item tag: subscribing 654s Set sub_subject to atom_type 654s Target id: _cell.reciprocal_vector_a 654s Found explicit loop category alias: c for cell 654s Target id: _exptl_crystal.density_diffrn 654s Target id: _cell.reciprocal_length_a 654s Target id: _diffrn_reflns_transf_matrix.tij 654s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 654s Target id: _atom_type.number_in_cell 654s Found explicit loop category alias: t for atom_type 654s Target id: _cell.vector_a 654s Target id: _refln.f_squared_meas 654s Target id: _cell.reciprocal_length_b 654s Target id: _model_site.adp_matrix_beta 654s Found explicit loop category alias: m for model_site 654s Set sub_subject to atom_site 654s Set sub_subject to space_group_symop 654s Target id: _atom_site.fract_xyz 654s Found explicit loop category alias: a for atom_site 654s Target id: _atom_type_scat.cromer_mann_coeffs 654s Found explicit loop category alias: t for atom_type_scat 654s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 654s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 654s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 654s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 654s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 654s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 654s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 654s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 654s def Symop (n,t,ciffile): 654s d = drel_runtime.drel_add(t,5) 654s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 654s 654s 654s return Symop 654s 654s Set sub_subject to space_group_symop 654s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 654s def SymEquiv (c,x,ciffile): 654s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 654s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 654s 654s 654s return SymEquiv 654s 654s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 654s def SymLat (s,ciffile): 654s if s[0]==' ': 654s v = StarList([5,5,5]) 654s 654s else: 654s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 654s 654s SymLat = numpy.subtract(v,5) 654s 654s 654s return SymLat 654s 654s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 654s def AtomType (s,ciffile): 654s m = len( s) 654s n = 1 654s 654s if m>1 and s[1] not in '0123456789': 654s n = 2 654s 654s 654s if m>2 and s[2] in '+-': 654s n = 3 654s 654s 654s if m>3 and s[3] in '+-': 654s n = 4 654s 654s 654s AtomType = s[0:n] 654s 654s 654s return AtomType 654s 654s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 654s def SymKey (s,ciffile): 654s if s=='.': 654s n = 1 654s 654s else: 654s n = int( s[0]) 654s 654s SymKey = n 654s 654s 654s return SymKey 654s 654s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 657s .def SeitzFromJones (j,ciffile): 657s joneschrs = "123456xyz/,+- " 657s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 657s 657s axis = 0 657s 657s sign = 1 657s 657s inum = 0 657s 657s for i in range(0,numpy.subtract(len( j),1)+1,1): 657s c = j[i] 657s if c not in joneschrs: 657s print( 'illegal char in symmetry xyz') 657s 657s 657s if c==' ': 657s continue 657s 657s 657s if c==',': 657s axis = drel_runtime.aug_add(axis,1) 657s inum = 0 657s 657s sign = 1 657s 657s 657s elif c=='+': 657s sign = drel_runtime.drel_dot(+1,1) 657s 657s elif c=='-': 657s sign = drel_runtime.drel_dot(-1,1) 657s 657s elif c=='x': 657s s[axis,0] = sign 657s 657s elif c=='y': 657s s[axis,1] = sign 657s 657s elif c=='z': 657s s[axis,2] = sign 657s 657s else: 657s if inum==0: 657s m = int( c) 657s 657s if inum==1 and c!='/': 657s print( 'illegal num in symmetry xyz') 657s 657s 657s if inum==2: 657s n = int( c) 657s if n==5: 657s print( 'illegal translation in symmetry xyz') 657s 657s 657s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 657s 657s sign = 1 657s 657s 657s 657s inum = drel_runtime.aug_add(inum,1) 657s 657s 657s 657s 657s 657s SeitzFromJones = s 657s 657s 657s return SeitzFromJones 657s 657s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 657s def Closest (v,w,ciffile): 657s d = numpy.subtract(v,w) 657s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 657s 657s Closest = list( [drel_runtime.drel_add(v,t),t]) 657s 657s 657s return Closest 657s 657s CIF_CORE3.0.06 is a DDLm dictionary 657s Import mode All applied to following frames 657s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 657s COM_VAL1.4.05 is a DDLm dictionary 657s Import mode All applied to following frames 657s [] 657s Loopable cats:[] 657s Expansion list:{} 657s Expansion cat/obj values: {} 657s Keys for categories{} 657s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 657s TEMPL_ATTR1.4.08 is a DDLm dictionary 657s Import mode All applied to following frames 657s [] 657s Loopable cats:[] 657s Expansion list:{} 657s Expansion cat/obj values: {} 657s Keys for categories{} 657s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 657s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 657s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 657s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 657s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 657s Doing full dictionary initialisation 657s Target id: _cell.reciprocal_orthogonal_matrix 657s Target id: _refln.f_complex 657s Found explicit loop category alias: r for refln 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_type_scat 657s Target id: _refln.b_meas 657s Target id: _atom_sites_cartn_transform.mat_12 657s Target id: _geom_hbond.angle_dha 657s Found explicit loop category alias: a for geom_hbond 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _refln.d_spacing 657s Target id: geom_torsion 657s Syntax error at position 1410, line 67398 token =, value = 657s Surrounding text: .atom_site_label_1 = m1.label 657s .atom_site_label_2 *= m2.label 657s .atom_site_label_3 = m3.label 657s 657s Syntax error in method for geom_torsion; leaving as is 657s ("", 'SyntaxError()') 657s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 657s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 657s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 657s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 657s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 657s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 657s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 657s tok = call_errorfunc(self.errorfunc, errtoken, self) 657s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 657s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 657s r = errorfunc(token) 657s ^^^^^^^^^^^^^^^^ 657s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 657s raise SyntaxError 657s None 657s Target id: geom_angle 657s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 657s dmin = ciffile['_geom.bond_distance_min'] 657s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range1 = range(len(ciffile[__pycitems[0]])) 657s for i in __loop_range1: 657s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 657s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range2 = range(len(ciffile[__pycitems[0]])) 657s for j in __loop_range2: 657s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 657s continue 657s 657s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 657s 657s d1 = numpy.linalg.norm( v1) 657s 657s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 657s continue 657s 657s 657s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 657s 657s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range3 = range(len(ciffile[__pycitems[0]])) 657s __loop_range3 = [a for a in __loop_range3 if a > j] 657s for k in __loop_range3: 657s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 657s continue 657s 657s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 657s 657s d2 = numpy.linalg.norm( v2) 657s 657s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 657s continue 657s 657s 657s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 657s 657s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 657s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 657s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 657s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 657s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 657s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 657s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 657s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 657s 657s 657s 657s 657s 657s 657s 657s 657s Target id: _cell.convert_uij_to_betaij 657s Found explicit loop category alias: c for cell 657s Target id: _cell.orthogonal_matrix 657s Found explicit loop category alias: c for cell 657s Target id: _refln.form_factor_table 657s Found explicit loop category alias: r for refln 657s Target id: _geom_contact.distance 657s Found explicit loop category alias: c for geom_contact 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _cell.vector_b 657s Target id: _geom_bond.distance 657s Found explicit loop category alias: b for geom_bond 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _refln.a_meas 657s Target id: _cell.metric_tensor 657s Found explicit loop category alias: c for cell 657s Target id: _atom_type_scat.dispersion_real 657s Found explicit loop category alias: q for atom_type_scat 657s Target id: _refln.f_squared_meas_su 657s Target id: _cell.vector_c 657s Target id: _cell_measurement_refln.hkl 657s Found explicit loop category alias: c for cell_measurement_refln 657s Target id: _atom_sites_cartn_transform.vector 657s Target id: _refln.hkl 657s Found explicit loop category alias: r for refln 657s Target id: _diffrn_standard_refln.hkl 657s Found explicit loop category alias: d for diffrn_standard_refln 657s Target id: _refln.phase_calc 657s Target id: _space_group.crystal_system 657s Target id: _model_site.fract_xyz 657s Found explicit loop category alias: m for model_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _refln.a_calc 657s Target id: _atom_sites_cartn_transform.mat_31 657s Target id: _atom_sites_cartn_transform.mat_11 657s Target id: _model_site.radius_bond 657s Found explicit loop category alias: m for model_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_type 657s Target id: _diffrn_refln.hkl 657s Found explicit loop category alias: a for diffrn_refln 657s Target id: _space_group_symop.id 657s Target id: _cell.reciprocal_angle_beta 657s Found explicit loop category alias: c for cell 657s Target id: _refine_diff.density_rms 657s Target id: _cell.volume 657s Found explicit loop category alias: c for cell 657s Target id: _atom_sites_fract_transform.vector 657s Found explicit loop category alias: t for atom_sites_fract_transform 657s Target id: _refine_diff.density_max 657s Target id: _refln.f_meas_su 657s Target id: _refln.f_squared_calc 657s Target id: _cell.atomic_mass 657s Target id: _diffrn_reflns.limit_max 657s Found explicit loop category alias: t for diffrn_reflns 657s Target id: _refln.sin_theta_over_lambda 657s Found explicit loop category alias: r for refln 657s Target id: _atom_site_aniso.type_symbol 657s Target id: _model_site.adp_eigen_system 657s Target id: _space_group_symop.r 657s Target id: _cell.reciprocal_length_c 657s Target id: _space_group.multiplicity 657s Target id: _exptl_crystal.colour 657s Target id: _diffrn_reflns.limit_min 657s Found explicit loop category alias: t for diffrn_reflns 657s Target id: _atom_site_aniso.matrix_b 657s Found explicit loop category alias: a for atom_site_aniso 657s Target id: _atom_site.site_symmetry_multiplicity 657s Found explicit loop category alias: a for atom_site 657s Target id: _atom_sites_cartn_transform.mat_13 657s Target id: _refine_ls.r_factor_all 657s Target id: _space_group_symop.t 657s Target id: _reflns.limit_min 657s Found explicit loop category alias: t for reflns 657s Target id: atom_type 657s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 657s typelist = list() 657s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_atom_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range1 = range(len(ciffile[__pycitems[0]])) 657s for __pi1 in __loop_range1: 657s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 657s if type not in typelist: 657s typelist = drel_runtime.aug_append(typelist,type) 657s 657s 657s 657s for type in copy(typelist): 657s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 657s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 657s 657s 657s 657s Target id: _cell.reciprocal_vector_b 657s Found explicit loop category alias: c for cell 657s Target id: _atom_sites_cartn_transform.mat_23 657s Target id: _refln.b_calc 657s Target id: _atom_sites_cartn_transform.mat_22 657s Target id: _reflns_shell.d_res_limits 657s Found explicit loop category alias: s for reflns_shell 657s Target id: _model_site.type_symbol 657s Target id: _cell.convert_uiso_to_uij 657s Found explicit loop category alias: c for cell 657s Target id: _atom_site.cartn_xyz 657s Found explicit loop category alias: a for atom_site 657s Target id: _atom_sites_cartn_transform.mat_21 657s Target id: _cell.reciprocal_metric_tensor 657s Found explicit loop category alias: c for cell 657s Target id: _refine_diff.density_min 657s Target id: _cell.reciprocal_angle_alpha 657s Found explicit loop category alias: c for cell 657s Target id: _exptl_crystal.f_000 657s Target id: _atom_sites_cartn_transform.matrix 657s Target id: _refln.f_meas 657s Target id: _refln.intensity_calc 657s Target id: _atom_type.radius_contact 657s Target id: _geom_hbond.distance_dh 657s Found explicit loop category alias: g for geom_hbond 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_site 657s Target id: _space_group_symop.rt 657s Target id: _display_colour.rgb 657s Found explicit loop category alias: c for display_colour 657s Target id: model_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_type 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_type 657s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 657s atomlist = list() 657s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_atom_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range1 = range(len(ciffile[__pycitems[0]])) 657s for __pi1 in __loop_range1: 657s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 657s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 657s 657s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 657s 657s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 657s 657s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 657s 657s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 657s 657s 657s molelist = list() 657s dmin = ciffile['_geom.bond_distance_min'] 657s m = 0 657s n = 0 657s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 657s if m1!=0: 657s continue 657s 657s m = drel_runtime.aug_add(m,1) 657s 657s n = drel_runtime.aug_add(n,1) 657s 657s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 657s 657s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 657s 657s while True: 657s connect = "no" 657s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 657s if m2!=m: 657s continue 657s 657s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 657s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 657s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_space_group_symop.id'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range2 = range(len(ciffile[__pycitems[0]])) 657s for ns in __loop_range2: 657s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 657s bxyz,tran = Closest( axyz,a2,ciffile) 657s 657s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 657s 657s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 657s 657s if d>dmin and d %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range1 = range(len(ciffile[__pycitems[0]])) 657s for __pi1 in __loop_range1: 657s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 657s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 657s 657s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range2 = range(len(ciffile[__pycitems[0]])) 657s for __pi2 in __loop_range2: 657s if ciffile["_model_site.symop"][__pi2]!='1_555': 657s continue 657s 657s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 657s 657s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 657s 657s label = ciffile["_model_site.label"][__pi2] 657s 657s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_space_group_symop.id'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range3 = range(len(ciffile[__pycitems[0]])) 657s for ns in __loop_range3: 657s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 657s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 657s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 657s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 657s tran = list( StarList([i,j,k])) 657s bxyz = drel_runtime.drel_add(axyz,tran) 657s 657s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 657s 657s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 657s 657s if dradc: 657s continue 657s 657s 657s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 657s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 657s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 657s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 657s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 657s 657s 657s 657s 657s 657s 657s 657s 657s 657s 657s 657s 657s Target id: _atom_type.key 657s Target id: _atom_sites_cartn_transform.mat_32 657s Target id: _atom_type_scat.hi_ang_fox_coeffs 657s Found explicit loop category alias: t for atom_type_scat 657s Target id: geom_bond 657s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 657s dmin = ciffile['_geom.bond_distance_min'] 657s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range1 = range(len(ciffile[__pycitems[0]])) 657s for i in __loop_range1: 657s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 657s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 657s print('names in cat = %s' % repr(__pyallitems)) 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('names in cat -> %s' % repr(__pycitems)) 657s if len(__pycitems)==0: 657s __pydummy = ciffile['_model_site.label'] 657s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 657s print('After category creation, names in cat ->' + repr(__pycitems)) 657s 657s __loop_range2 = range(len(ciffile[__pycitems[0]])) 657s for j in __loop_range2: 657s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 657s continue 657s 657s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 657s 657s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 657s continue 657s 657s 657s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 657s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 657s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 657s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 657s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 657s 657s 657s 657s 657s 657s 657s Target id: _atom_sites_fract_transform.matrix 657s Found explicit loop category alias: a for atom_sites_fract_transform 657s Target id: _exptl_crystal_face.hkl 657s Found explicit loop category alias: f for exptl_crystal_face 657s Target id: _atom_sites_cartn_transform.mat_33 657s Target id: _cell.reciprocal_angle_gamma 657s Found explicit loop category alias: c for cell 657s Target id: _diffrn_orient_matrix.ubij 657s Found explicit loop category alias: o for diffrn_orient_matrix 657s Target id: _cell.reciprocal_vector_c 657s Found explicit loop category alias: c for cell 657s Target id: _diffrn_orient_refln.hkl 657s Found explicit loop category alias: a for diffrn_orient_refln 657s Target id: _atom_type_scat.dispersion_imag 657s Found explicit loop category alias: q for atom_type_scat 657s Target id: _atom_site.type_symbol 657s Target id: _model_site.radius_contact 657s Found explicit loop category alias: m for model_site 657s Found category used as item tag: subscribing 657s Set sub_subject to atom_type 657s Target id: _cell.reciprocal_vector_a 657s Found explicit loop category alias: c for cell 657s Target id: _exptl_crystal.density_diffrn 657s Target id: _cell.reciprocal_length_a 657s Target id: _diffrn_reflns_transf_matrix.tij 657s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 657s Target id: _atom_type.number_in_cell 657s Found explicit loop category alias: t for atom_type 657s Target id: _cell.vector_a 657s Target id: _refln.f_squared_meas 657s Target id: _cell.reciprocal_length_b 657s Target id: _model_site.adp_matrix_beta 657s Found explicit loop category alias: m for model_site 657s Set sub_subject to atom_site 657s Set sub_subject to space_group_symop 657s Target id: _atom_site.fract_xyz 657s Found explicit loop category alias: a for atom_site 657s Target id: _atom_type_scat.cromer_mann_coeffs 657s Found explicit loop category alias: t for atom_type_scat 657s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 657s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 657s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 657s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 657s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 657s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 657s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 657s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 657s def Symop (n,t,ciffile): 657s d = drel_runtime.drel_add(t,5) 657s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 657s 657s 657s return Symop 657s 657s Set sub_subject to space_group_symop 657s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 657s def SymEquiv (c,x,ciffile): 657s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 657s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 657s 657s 657s return SymEquiv 657s 657s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 657s def SymLat (s,ciffile): 657s if s[0]==' ': 657s v = StarList([5,5,5]) 657s 657s else: 657s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 657s 657s SymLat = numpy.subtract(v,5) 657s 657s 657s return SymLat 657s 657s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 657s def AtomType (s,ciffile): 657s m = len( s) 657s n = 1 657s 657s if m>1 and s[1] not in '0123456789': 657s n = 2 657s 657s 657s if m>2 and s[2] in '+-': 657s n = 3 657s 657s 657s if m>3 and s[3] in '+-': 657s n = 4 657s 657s 657s AtomType = s[0:n] 657s 657s 657s return AtomType 657s 657s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 657s def SymKey (s,ciffile): 657s if s=='.': 657s n = 1 657s 657s else: 657s n = int( s[0]) 657s 657s SymKey = n 657s 657s 657s return SymKey 657s 657s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 660s .def SeitzFromJones (j,ciffile): 660s joneschrs = "123456xyz/,+- " 660s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 660s 660s axis = 0 660s 660s sign = 1 660s 660s inum = 0 660s 660s for i in range(0,numpy.subtract(len( j),1)+1,1): 660s c = j[i] 660s if c not in joneschrs: 660s print( 'illegal char in symmetry xyz') 660s 660s 660s if c==' ': 660s continue 660s 660s 660s if c==',': 660s axis = drel_runtime.aug_add(axis,1) 660s inum = 0 660s 660s sign = 1 660s 660s 660s elif c=='+': 660s sign = drel_runtime.drel_dot(+1,1) 660s 660s elif c=='-': 660s sign = drel_runtime.drel_dot(-1,1) 660s 660s elif c=='x': 660s s[axis,0] = sign 660s 660s elif c=='y': 660s s[axis,1] = sign 660s 660s elif c=='z': 660s s[axis,2] = sign 660s 660s else: 660s if inum==0: 660s m = int( c) 660s 660s if inum==1 and c!='/': 660s print( 'illegal num in symmetry xyz') 660s 660s 660s if inum==2: 660s n = int( c) 660s if n==5: 660s print( 'illegal translation in symmetry xyz') 660s 660s 660s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 660s 660s sign = 1 660s 660s 660s 660s inum = drel_runtime.aug_add(inum,1) 660s 660s 660s 660s 660s 660s SeitzFromJones = s 660s 660s 660s return SeitzFromJones 660s 660s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 660s def Closest (v,w,ciffile): 660s d = numpy.subtract(v,w) 660s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 660s 660s Closest = list( [drel_runtime.drel_add(v,t),t]) 660s 660s 660s return Closest 660s 660s CIF_CORE3.0.06 is a DDLm dictionary 660s Import mode All applied to following frames 660s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 660s COM_VAL1.4.05 is a DDLm dictionary 660s Import mode All applied to following frames 660s [] 660s Loopable cats:[] 660s Expansion list:{} 660s Expansion cat/obj values: {} 660s Keys for categories{} 660s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 660s TEMPL_ATTR1.4.08 is a DDLm dictionary 660s Import mode All applied to following frames 660s [] 660s Loopable cats:[] 660s Expansion list:{} 660s Expansion cat/obj values: {} 660s Keys for categories{} 660s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 660s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 660s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 660s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 660s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 660s Doing full dictionary initialisation 660s Target id: _cell.reciprocal_orthogonal_matrix 660s Target id: _refln.f_complex 660s Found explicit loop category alias: r for refln 660s Found category used as item tag: subscribing 660s Set sub_subject to atom_type_scat 660s Target id: _refln.b_meas 660s Target id: _atom_sites_cartn_transform.mat_12 660s Target id: _geom_hbond.angle_dha 660s Found explicit loop category alias: a for geom_hbond 660s Found category used as item tag: subscribing 660s Set sub_subject to atom_site 660s Target id: _refln.d_spacing 660s Target id: geom_torsion 660s Syntax error at position 1410, line 73452 token =, value = 660s Surrounding text: .atom_site_label_1 = m1.label 660s .atom_site_label_2 *= m2.label 660s .atom_site_label_3 = m3.label 660s 660s Syntax error in method for geom_torsion; leaving as is 660s ("", 'SyntaxError()') 660s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 660s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 660s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 660s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 660s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 660s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 660s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 660s tok = call_errorfunc(self.errorfunc, errtoken, self) 660s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 660s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 660s r = errorfunc(token) 660s ^^^^^^^^^^^^^^^^ 660s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 660s raise SyntaxError 660s None 660s Target id: geom_angle 660s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 660s dmin = ciffile['_geom.bond_distance_min'] 660s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 660s print('names in cat = %s' % repr(__pyallitems)) 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('names in cat -> %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_model_site.label'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range1 = range(len(ciffile[__pycitems[0]])) 660s for i in __loop_range1: 660s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 660s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 660s print('names in cat = %s' % repr(__pyallitems)) 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('names in cat -> %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_model_site.label'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range2 = range(len(ciffile[__pycitems[0]])) 660s for j in __loop_range2: 660s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 660s continue 660s 660s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 660s 660s d1 = numpy.linalg.norm( v1) 660s 660s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 660s continue 660s 660s 660s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 660s 660s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 660s print('names in cat = %s' % repr(__pyallitems)) 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('names in cat -> %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_model_site.label'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range3 = range(len(ciffile[__pycitems[0]])) 660s __loop_range3 = [a for a in __loop_range3 if a > j] 660s for k in __loop_range3: 660s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 660s continue 660s 660s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 660s 660s d2 = numpy.linalg.norm( v2) 660s 660s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 660s continue 660s 660s 660s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 660s 660s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 660s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 660s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 660s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 660s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 660s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 660s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 660s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 660s 660s 660s 660s 660s 660s 660s 660s 660s Target id: _cell.convert_uij_to_betaij 660s Found explicit loop category alias: c for cell 660s Target id: _cell.orthogonal_matrix 660s Found explicit loop category alias: c for cell 660s Target id: _refln.form_factor_table 660s Found explicit loop category alias: r for refln 660s Target id: _geom_contact.distance 660s Found explicit loop category alias: c for geom_contact 660s Found category used as item tag: subscribing 660s Set sub_subject to atom_site 660s Target id: _cell.vector_b 660s Target id: _geom_bond.distance 660s Found explicit loop category alias: b for geom_bond 660s Found category used as item tag: subscribing 660s Set sub_subject to atom_site 660s Target id: _refln.a_meas 660s Target id: _cell.metric_tensor 660s Found explicit loop category alias: c for cell 660s Target id: _atom_type_scat.dispersion_real 660s Found explicit loop category alias: q for atom_type_scat 660s Target id: _refln.f_squared_meas_su 660s Target id: _cell.vector_c 660s Target id: _cell_measurement_refln.hkl 660s Found explicit loop category alias: c for cell_measurement_refln 660s Target id: _atom_sites_cartn_transform.vector 660s Target id: _refln.hkl 660s Found explicit loop category alias: r for refln 660s Target id: _diffrn_standard_refln.hkl 660s Found explicit loop category alias: d for diffrn_standard_refln 660s Target id: _refln.phase_calc 660s Target id: _space_group.crystal_system 660s Target id: _model_site.fract_xyz 660s Found explicit loop category alias: m for model_site 660s Found category used as item tag: subscribing 660s Set sub_subject to atom_site 660s Target id: _refln.a_calc 660s Target id: _atom_sites_cartn_transform.mat_31 660s Target id: _atom_sites_cartn_transform.mat_11 660s Target id: _model_site.radius_bond 660s Found explicit loop category alias: m for model_site 660s Found category used as item tag: subscribing 660s Set sub_subject to atom_type 660s Target id: _diffrn_refln.hkl 660s Found explicit loop category alias: a for diffrn_refln 660s Target id: _space_group_symop.id 660s Target id: _cell.reciprocal_angle_beta 660s Found explicit loop category alias: c for cell 660s Target id: _refine_diff.density_rms 660s Target id: _cell.volume 660s Found explicit loop category alias: c for cell 660s Target id: _atom_sites_fract_transform.vector 660s Found explicit loop category alias: t for atom_sites_fract_transform 660s Target id: _refine_diff.density_max 660s Target id: _refln.f_meas_su 660s Target id: _refln.f_squared_calc 660s Target id: _cell.atomic_mass 660s Target id: _diffrn_reflns.limit_max 660s Found explicit loop category alias: t for diffrn_reflns 660s Target id: _refln.sin_theta_over_lambda 660s Found explicit loop category alias: r for refln 660s Target id: _atom_site_aniso.type_symbol 660s Target id: _model_site.adp_eigen_system 660s Target id: _space_group_symop.r 660s Target id: _cell.reciprocal_length_c 660s Target id: _space_group.multiplicity 660s Target id: _exptl_crystal.colour 660s Target id: _diffrn_reflns.limit_min 660s Found explicit loop category alias: t for diffrn_reflns 660s Target id: _atom_site_aniso.matrix_b 660s Found explicit loop category alias: a for atom_site_aniso 660s Target id: _atom_site.site_symmetry_multiplicity 660s Found explicit loop category alias: a for atom_site 660s Target id: _atom_sites_cartn_transform.mat_13 660s Target id: _refine_ls.r_factor_all 660s Target id: _space_group_symop.t 660s Target id: _reflns.limit_min 660s Found explicit loop category alias: t for reflns 660s Target id: atom_type 660s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 660s typelist = list() 660s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 660s print('names in cat = %s' % repr(__pyallitems)) 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('names in cat -> %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_atom_site.label'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range1 = range(len(ciffile[__pycitems[0]])) 660s for __pi1 in __loop_range1: 660s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 660s if type not in typelist: 660s typelist = drel_runtime.aug_append(typelist,type) 660s 660s 660s 660s for type in copy(typelist): 660s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 660s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 660s 660s 660s 660s Target id: _cell.reciprocal_vector_b 660s Found explicit loop category alias: c for cell 660s Target id: _atom_sites_cartn_transform.mat_23 660s Target id: _refln.b_calc 660s Target id: _atom_sites_cartn_transform.mat_22 660s Target id: _reflns_shell.d_res_limits 660s Found explicit loop category alias: s for reflns_shell 660s Target id: _model_site.type_symbol 660s Target id: _cell.convert_uiso_to_uij 660s Found explicit loop category alias: c for cell 660s Target id: _atom_site.cartn_xyz 660s Found explicit loop category alias: a for atom_site 660s Target id: _atom_sites_cartn_transform.mat_21 660s Target id: _cell.reciprocal_metric_tensor 660s Found explicit loop category alias: c for cell 660s Target id: _refine_diff.density_min 660s Target id: _cell.reciprocal_angle_alpha 660s Found explicit loop category alias: c for cell 660s Target id: _exptl_crystal.f_000 660s Target id: _atom_sites_cartn_transform.matrix 660s Target id: _refln.f_meas 660s Target id: _refln.intensity_calc 660s Target id: _atom_type.radius_contact 660s Target id: _geom_hbond.distance_dh 660s Found explicit loop category alias: g for geom_hbond 660s Found category used as item tag: subscribing 660s Set sub_subject to atom_site 660s Found category used as item tag: subscribing 660s Set sub_subject to atom_site 660s Target id: _space_group_symop.rt 660s Target id: _display_colour.rgb 660s Found explicit loop category alias: c for display_colour 660s Target id: model_site 660s Found category used as item tag: subscribing 660s Set sub_subject to atom_type 660s Found category used as item tag: subscribing 660s Set sub_subject to atom_type 660s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 660s atomlist = list() 660s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 660s print('names in cat = %s' % repr(__pyallitems)) 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('names in cat -> %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_atom_site.label'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range1 = range(len(ciffile[__pycitems[0]])) 660s for __pi1 in __loop_range1: 660s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 660s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 660s 660s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 660s 660s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 660s 660s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 660s 660s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 660s 660s 660s molelist = list() 660s dmin = ciffile['_geom.bond_distance_min'] 660s m = 0 660s n = 0 660s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 660s if m1!=0: 660s continue 660s 660s m = drel_runtime.aug_add(m,1) 660s 660s n = drel_runtime.aug_add(n,1) 660s 660s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 660s 660s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 660s 660s while True: 660s connect = "no" 660s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 660s if m2!=m: 660s continue 660s 660s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 660s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 660s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 660s print('names in cat = %s' % repr(__pyallitems)) 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('names in cat -> %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_space_group_symop.id'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range2 = range(len(ciffile[__pycitems[0]])) 660s for ns in __loop_range2: 660s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 660s bxyz,tran = Closest( axyz,a2,ciffile) 660s 660s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 660s 660s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 660s 660s if d>dmin and d %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_model_site.label'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range1 = range(len(ciffile[__pycitems[0]])) 660s for __pi1 in __loop_range1: 660s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 660s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 660s 660s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 660s print('names in cat = %s' % repr(__pyallitems)) 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('names in cat -> %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_model_site.label'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range2 = range(len(ciffile[__pycitems[0]])) 660s for __pi2 in __loop_range2: 660s if ciffile["_model_site.symop"][__pi2]!='1_555': 660s continue 660s 660s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 660s 660s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 660s 660s label = ciffile["_model_site.label"][__pi2] 660s 660s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 660s print('names in cat = %s' % repr(__pyallitems)) 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('names in cat -> %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_space_group_symop.id'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range3 = range(len(ciffile[__pycitems[0]])) 660s for ns in __loop_range3: 660s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 660s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 660s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 660s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 660s tran = list( StarList([i,j,k])) 660s bxyz = drel_runtime.drel_add(axyz,tran) 660s 660s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 660s 660s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 660s 660s if dradc: 660s continue 660s 660s 660s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 660s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 660s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 660s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 660s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 660s 660s 660s 660s 660s 660s 660s 660s 660s 660s 660s 660s 660s Target id: _atom_type.key 660s Target id: _atom_sites_cartn_transform.mat_32 660s Target id: _atom_type_scat.hi_ang_fox_coeffs 660s Found explicit loop category alias: t for atom_type_scat 660s Target id: geom_bond 660s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 660s dmin = ciffile['_geom.bond_distance_min'] 660s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 660s print('names in cat = %s' % repr(__pyallitems)) 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('names in cat -> %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_model_site.label'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range1 = range(len(ciffile[__pycitems[0]])) 660s for i in __loop_range1: 660s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 660s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 660s print('names in cat = %s' % repr(__pyallitems)) 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('names in cat -> %s' % repr(__pycitems)) 660s if len(__pycitems)==0: 660s __pydummy = ciffile['_model_site.label'] 660s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 660s print('After category creation, names in cat ->' + repr(__pycitems)) 660s 660s __loop_range2 = range(len(ciffile[__pycitems[0]])) 660s for j in __loop_range2: 660s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 660s continue 660s 660s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 660s 660s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 660s continue 660s 660s 660s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 660s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 660s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 660s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 660s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 660s 660s 660s 660s 660s 660s 661s Target id: _atom_sites_fract_transform.matrix 661s Found explicit loop category alias: a for atom_sites_fract_transform 661s Target id: _exptl_crystal_face.hkl 661s Found explicit loop category alias: f for exptl_crystal_face 661s Target id: _atom_sites_cartn_transform.mat_33 661s Target id: _cell.reciprocal_angle_gamma 661s Found explicit loop category alias: c for cell 661s Target id: _diffrn_orient_matrix.ubij 661s Found explicit loop category alias: o for diffrn_orient_matrix 661s Target id: _cell.reciprocal_vector_c 661s Found explicit loop category alias: c for cell 661s Target id: _diffrn_orient_refln.hkl 661s Found explicit loop category alias: a for diffrn_orient_refln 661s Target id: _atom_type_scat.dispersion_imag 661s Found explicit loop category alias: q for atom_type_scat 661s Target id: _atom_site.type_symbol 661s Target id: _model_site.radius_contact 661s Found explicit loop category alias: m for model_site 661s Found category used as item tag: subscribing 661s Set sub_subject to atom_type 661s Target id: _cell.reciprocal_vector_a 661s Found explicit loop category alias: c for cell 661s Target id: _exptl_crystal.density_diffrn 661s Target id: _cell.reciprocal_length_a 661s Target id: _diffrn_reflns_transf_matrix.tij 661s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 661s Target id: _atom_type.number_in_cell 661s Found explicit loop category alias: t for atom_type 661s Target id: _cell.vector_a 661s Target id: _refln.f_squared_meas 661s Target id: _cell.reciprocal_length_b 661s Target id: _model_site.adp_matrix_beta 661s Found explicit loop category alias: m for model_site 661s Set sub_subject to atom_site 661s Set sub_subject to space_group_symop 661s Target id: _atom_site.fract_xyz 661s Found explicit loop category alias: a for atom_site 661s Target id: _atom_type_scat.cromer_mann_coeffs 661s Found explicit loop category alias: t for atom_type_scat 661s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 661s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 661s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 661s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 661s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 661s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 661s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 661s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 661s def Symop (n,t,ciffile): 661s d = drel_runtime.drel_add(t,5) 661s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 661s 661s 661s return Symop 661s 661s Set sub_subject to space_group_symop 661s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 661s def SymEquiv (c,x,ciffile): 661s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 661s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 661s 661s 661s return SymEquiv 661s 661s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 661s def SymLat (s,ciffile): 661s if s[0]==' ': 661s v = StarList([5,5,5]) 661s 661s else: 661s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 661s 661s SymLat = numpy.subtract(v,5) 661s 661s 661s return SymLat 661s 661s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 661s def AtomType (s,ciffile): 661s m = len( s) 661s n = 1 661s 661s if m>1 and s[1] not in '0123456789': 661s n = 2 661s 661s 661s if m>2 and s[2] in '+-': 661s n = 3 661s 661s 661s if m>3 and s[3] in '+-': 661s n = 4 661s 661s 661s AtomType = s[0:n] 661s 661s 661s return AtomType 661s 661s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 661s def SymKey (s,ciffile): 661s if s=='.': 661s n = 1 661s 661s else: 661s n = int( s[0]) 661s 661s SymKey = n 661s 661s 661s return SymKey 661s 661s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 663s .sdef SeitzFromJones (j,ciffile): 663s joneschrs = "123456xyz/,+- " 663s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 663s 663s axis = 0 663s 663s sign = 1 663s 663s inum = 0 663s 663s for i in range(0,numpy.subtract(len( j),1)+1,1): 663s c = j[i] 663s if c not in joneschrs: 663s print( 'illegal char in symmetry xyz') 663s 663s 663s if c==' ': 663s continue 663s 663s 663s if c==',': 663s axis = drel_runtime.aug_add(axis,1) 663s inum = 0 663s 663s sign = 1 663s 663s 663s elif c=='+': 663s sign = drel_runtime.drel_dot(+1,1) 663s 663s elif c=='-': 663s sign = drel_runtime.drel_dot(-1,1) 663s 663s elif c=='x': 663s s[axis,0] = sign 663s 663s elif c=='y': 663s s[axis,1] = sign 663s 663s elif c=='z': 663s s[axis,2] = sign 663s 663s else: 663s if inum==0: 663s m = int( c) 663s 663s if inum==1 and c!='/': 663s print( 'illegal num in symmetry xyz') 663s 663s 663s if inum==2: 663s n = int( c) 663s if n==5: 663s print( 'illegal translation in symmetry xyz') 663s 663s 663s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 663s 663s sign = 1 663s 663s 663s 663s inum = drel_runtime.aug_add(inum,1) 663s 663s 663s 663s 663s 663s SeitzFromJones = s 663s 663s 663s return SeitzFromJones 663s 663s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 663s def Closest (v,w,ciffile): 663s d = numpy.subtract(v,w) 663s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 663s 663s Closest = list( [drel_runtime.drel_add(v,t),t]) 663s 663s 663s return Closest 663s 663s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 663s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 663s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 663s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 663s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 663s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 663s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 663s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 663s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 663s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 663s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 663s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 663s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 663s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 663s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 663s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 663s CIF_CORE3.0.06 is a DDLm dictionary 663s Import mode All applied to following frames 664s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 664s COM_VAL1.4.05 is a DDLm dictionary 664s Import mode All applied to following frames 664s [] 664s Loopable cats:[] 664s Expansion list:{} 664s Expansion cat/obj values: {} 664s Keys for categories{} 664s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 664s TEMPL_ATTR1.4.08 is a DDLm dictionary 664s Import mode All applied to following frames 664s [] 664s Loopable cats:[] 664s Expansion list:{} 664s Expansion cat/obj values: {} 664s Keys for categories{} 664s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 664s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 664s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 664s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 664s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 664s Doing full dictionary initialisation 664s Target id: _cell.reciprocal_orthogonal_matrix 664s Target id: _refln.f_complex 664s Found explicit loop category alias: r for refln 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_type_scat 664s Target id: _refln.b_meas 664s Target id: _atom_sites_cartn_transform.mat_12 664s Target id: _geom_hbond.angle_dha 664s Found explicit loop category alias: a for geom_hbond 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _refln.d_spacing 664s Target id: geom_torsion 664s Syntax error at position 1410, line 79506 token =, value = 664s Surrounding text: .atom_site_label_1 = m1.label 664s .atom_site_label_2 *= m2.label 664s .atom_site_label_3 = m3.label 664s 664s Syntax error in method for geom_torsion; leaving as is 664s ("", 'SyntaxError()') 664s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 664s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 664s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 664s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 664s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 664s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 664s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 664s tok = call_errorfunc(self.errorfunc, errtoken, self) 664s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 664s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 664s r = errorfunc(token) 664s ^^^^^^^^^^^^^^^^ 664s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 664s raise SyntaxError 664s None 664s Target id: geom_angle 664s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 664s dmin = ciffile['_geom.bond_distance_min'] 664s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range1 = range(len(ciffile[__pycitems[0]])) 664s for i in __loop_range1: 664s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 664s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range2 = range(len(ciffile[__pycitems[0]])) 664s for j in __loop_range2: 664s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 664s continue 664s 664s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 664s 664s d1 = numpy.linalg.norm( v1) 664s 664s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 664s continue 664s 664s 664s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 664s 664s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range3 = range(len(ciffile[__pycitems[0]])) 664s __loop_range3 = [a for a in __loop_range3 if a > j] 664s for k in __loop_range3: 664s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 664s continue 664s 664s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 664s 664s d2 = numpy.linalg.norm( v2) 664s 664s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 664s continue 664s 664s 664s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 664s 664s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 664s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 664s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 664s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 664s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 664s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 664s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 664s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 664s 664s 664s 664s 664s 664s 664s 664s 664s Target id: _cell.convert_uij_to_betaij 664s Found explicit loop category alias: c for cell 664s Target id: _cell.orthogonal_matrix 664s Found explicit loop category alias: c for cell 664s Target id: _refln.form_factor_table 664s Found explicit loop category alias: r for refln 664s Target id: _geom_contact.distance 664s Found explicit loop category alias: c for geom_contact 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _cell.vector_b 664s Target id: _geom_bond.distance 664s Found explicit loop category alias: b for geom_bond 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _refln.a_meas 664s Target id: _cell.metric_tensor 664s Found explicit loop category alias: c for cell 664s Target id: _atom_type_scat.dispersion_real 664s Found explicit loop category alias: q for atom_type_scat 664s Target id: _refln.f_squared_meas_su 664s Target id: _cell.vector_c 664s Target id: _cell_measurement_refln.hkl 664s Found explicit loop category alias: c for cell_measurement_refln 664s Target id: _atom_sites_cartn_transform.vector 664s Target id: _refln.hkl 664s Found explicit loop category alias: r for refln 664s Target id: _diffrn_standard_refln.hkl 664s Found explicit loop category alias: d for diffrn_standard_refln 664s Target id: _refln.phase_calc 664s Target id: _space_group.crystal_system 664s Target id: _model_site.fract_xyz 664s Found explicit loop category alias: m for model_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _refln.a_calc 664s Target id: _atom_sites_cartn_transform.mat_31 664s Target id: _atom_sites_cartn_transform.mat_11 664s Target id: _model_site.radius_bond 664s Found explicit loop category alias: m for model_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_type 664s Target id: _diffrn_refln.hkl 664s Found explicit loop category alias: a for diffrn_refln 664s Target id: _space_group_symop.id 664s Target id: _cell.reciprocal_angle_beta 664s Found explicit loop category alias: c for cell 664s Target id: _refine_diff.density_rms 664s Target id: _cell.volume 664s Found explicit loop category alias: c for cell 664s Target id: _atom_sites_fract_transform.vector 664s Found explicit loop category alias: t for atom_sites_fract_transform 664s Target id: _refine_diff.density_max 664s Target id: _refln.f_meas_su 664s Target id: _refln.f_squared_calc 664s Target id: _cell.atomic_mass 664s Target id: _diffrn_reflns.limit_max 664s Found explicit loop category alias: t for diffrn_reflns 664s Target id: _refln.sin_theta_over_lambda 664s Found explicit loop category alias: r for refln 664s Target id: _atom_site_aniso.type_symbol 664s Target id: _model_site.adp_eigen_system 664s Target id: _space_group_symop.r 664s Target id: _cell.reciprocal_length_c 664s Target id: _space_group.multiplicity 664s Target id: _exptl_crystal.colour 664s Target id: _diffrn_reflns.limit_min 664s Found explicit loop category alias: t for diffrn_reflns 664s Target id: _atom_site_aniso.matrix_b 664s Found explicit loop category alias: a for atom_site_aniso 664s Target id: _atom_site.site_symmetry_multiplicity 664s Found explicit loop category alias: a for atom_site 664s Target id: _atom_sites_cartn_transform.mat_13 664s Target id: _refine_ls.r_factor_all 664s Target id: _space_group_symop.t 664s Target id: _reflns.limit_min 664s Found explicit loop category alias: t for reflns 664s Target id: atom_type 664s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 664s typelist = list() 664s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_atom_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range1 = range(len(ciffile[__pycitems[0]])) 664s for __pi1 in __loop_range1: 664s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 664s if type not in typelist: 664s typelist = drel_runtime.aug_append(typelist,type) 664s 664s 664s 664s for type in copy(typelist): 664s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 664s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 664s 664s 664s 664s Target id: _cell.reciprocal_vector_b 664s Found explicit loop category alias: c for cell 664s Target id: _atom_sites_cartn_transform.mat_23 664s Target id: _refln.b_calc 664s Target id: _atom_sites_cartn_transform.mat_22 664s Target id: _reflns_shell.d_res_limits 664s Found explicit loop category alias: s for reflns_shell 664s Target id: _model_site.type_symbol 664s Target id: _cell.convert_uiso_to_uij 664s Found explicit loop category alias: c for cell 664s Target id: _atom_site.cartn_xyz 664s Found explicit loop category alias: a for atom_site 664s Target id: _atom_sites_cartn_transform.mat_21 664s Target id: _cell.reciprocal_metric_tensor 664s Found explicit loop category alias: c for cell 664s Target id: _refine_diff.density_min 664s Target id: _cell.reciprocal_angle_alpha 664s Found explicit loop category alias: c for cell 664s Target id: _exptl_crystal.f_000 664s Target id: _atom_sites_cartn_transform.matrix 664s Target id: _refln.f_meas 664s Target id: _refln.intensity_calc 664s Target id: _atom_type.radius_contact 664s Target id: _geom_hbond.distance_dh 664s Found explicit loop category alias: g for geom_hbond 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_site 664s Target id: _space_group_symop.rt 664s Target id: _display_colour.rgb 664s Found explicit loop category alias: c for display_colour 664s Target id: model_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_type 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_type 664s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 664s atomlist = list() 664s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_atom_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range1 = range(len(ciffile[__pycitems[0]])) 664s for __pi1 in __loop_range1: 664s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 664s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 664s 664s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 664s 664s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 664s 664s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 664s 664s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 664s 664s 664s molelist = list() 664s dmin = ciffile['_geom.bond_distance_min'] 664s m = 0 664s n = 0 664s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 664s if m1!=0: 664s continue 664s 664s m = drel_runtime.aug_add(m,1) 664s 664s n = drel_runtime.aug_add(n,1) 664s 664s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 664s 664s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 664s 664s while True: 664s connect = "no" 664s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 664s if m2!=m: 664s continue 664s 664s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 664s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 664s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_space_group_symop.id'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range2 = range(len(ciffile[__pycitems[0]])) 664s for ns in __loop_range2: 664s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 664s bxyz,tran = Closest( axyz,a2,ciffile) 664s 664s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 664s 664s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 664s 664s if d>dmin and d %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range1 = range(len(ciffile[__pycitems[0]])) 664s for __pi1 in __loop_range1: 664s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 664s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 664s 664s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range2 = range(len(ciffile[__pycitems[0]])) 664s for __pi2 in __loop_range2: 664s if ciffile["_model_site.symop"][__pi2]!='1_555': 664s continue 664s 664s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 664s 664s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 664s 664s label = ciffile["_model_site.label"][__pi2] 664s 664s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_space_group_symop.id'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range3 = range(len(ciffile[__pycitems[0]])) 664s for ns in __loop_range3: 664s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 664s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 664s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 664s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 664s tran = list( StarList([i,j,k])) 664s bxyz = drel_runtime.drel_add(axyz,tran) 664s 664s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 664s 664s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 664s 664s if dradc: 664s continue 664s 664s 664s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 664s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 664s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 664s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 664s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 664s 664s 664s 664s 664s 664s 664s 664s 664s 664s 664s 664s 664s Target id: _atom_type.key 664s Target id: _atom_sites_cartn_transform.mat_32 664s Target id: _atom_type_scat.hi_ang_fox_coeffs 664s Found explicit loop category alias: t for atom_type_scat 664s Target id: geom_bond 664s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 664s dmin = ciffile['_geom.bond_distance_min'] 664s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range1 = range(len(ciffile[__pycitems[0]])) 664s for i in __loop_range1: 664s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 664s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 664s print('names in cat = %s' % repr(__pyallitems)) 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('names in cat -> %s' % repr(__pycitems)) 664s if len(__pycitems)==0: 664s __pydummy = ciffile['_model_site.label'] 664s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 664s print('After category creation, names in cat ->' + repr(__pycitems)) 664s 664s __loop_range2 = range(len(ciffile[__pycitems[0]])) 664s for j in __loop_range2: 664s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 664s continue 664s 664s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 664s 664s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 664s continue 664s 664s 664s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 664s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 664s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 664s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 664s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 664s 664s 664s 664s 664s 664s 664s Target id: _atom_sites_fract_transform.matrix 664s Found explicit loop category alias: a for atom_sites_fract_transform 664s Target id: _exptl_crystal_face.hkl 664s Found explicit loop category alias: f for exptl_crystal_face 664s Target id: _atom_sites_cartn_transform.mat_33 664s Target id: _cell.reciprocal_angle_gamma 664s Found explicit loop category alias: c for cell 664s Target id: _diffrn_orient_matrix.ubij 664s Found explicit loop category alias: o for diffrn_orient_matrix 664s Target id: _cell.reciprocal_vector_c 664s Found explicit loop category alias: c for cell 664s Target id: _diffrn_orient_refln.hkl 664s Found explicit loop category alias: a for diffrn_orient_refln 664s Target id: _atom_type_scat.dispersion_imag 664s Found explicit loop category alias: q for atom_type_scat 664s Target id: _atom_site.type_symbol 664s Target id: _model_site.radius_contact 664s Found explicit loop category alias: m for model_site 664s Found category used as item tag: subscribing 664s Set sub_subject to atom_type 664s Target id: _cell.reciprocal_vector_a 664s Found explicit loop category alias: c for cell 664s Target id: _exptl_crystal.density_diffrn 664s Target id: _cell.reciprocal_length_a 664s Target id: _diffrn_reflns_transf_matrix.tij 664s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 664s Target id: _atom_type.number_in_cell 664s Found explicit loop category alias: t for atom_type 664s Target id: _cell.vector_a 664s Target id: _refln.f_squared_meas 664s Target id: _cell.reciprocal_length_b 664s Target id: _model_site.adp_matrix_beta 664s Found explicit loop category alias: m for model_site 664s Set sub_subject to atom_site 664s Set sub_subject to space_group_symop 664s Target id: _atom_site.fract_xyz 664s Found explicit loop category alias: a for atom_site 664s Target id: _atom_type_scat.cromer_mann_coeffs 664s Found explicit loop category alias: t for atom_type_scat 664s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 664s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 664s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 664s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 664s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 664s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 664s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 664s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 664s def Symop (n,t,ciffile): 664s d = drel_runtime.drel_add(t,5) 664s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 664s 664s 664s return Symop 664s 664s Set sub_subject to space_group_symop 664s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 664s def SymEquiv (c,x,ciffile): 664s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 664s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 664s 664s 664s return SymEquiv 664s 664s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 664s def SymLat (s,ciffile): 664s if s[0]==' ': 664s v = StarList([5,5,5]) 664s 664s else: 664s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 664s 664s SymLat = numpy.subtract(v,5) 664s 664s 664s return SymLat 664s 664s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 664s def AtomType (s,ciffile): 664s m = len( s) 664s n = 1 664s 664s if m>1 and s[1] not in '0123456789': 664s n = 2 664s 664s 664s if m>2 and s[2] in '+-': 664s n = 3 664s 664s 664s if m>3 and s[3] in '+-': 664s n = 4 664s 664s 664s AtomType = s[0:n] 664s 664s 664s return AtomType 664s 664s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 664s def SymKey (s,ciffile): 664s if s=='.': 664s n = 1 664s 664s else: 664s n = int( s[0]) 664s 664s SymKey = n 664s 664s 664s return SymKey 664s 664s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 666s .def SeitzFromJones (j,ciffile): 666s joneschrs = "123456xyz/,+- " 666s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 666s 666s axis = 0 666s 666s sign = 1 666s 666s inum = 0 666s 666s for i in range(0,numpy.subtract(len( j),1)+1,1): 666s c = j[i] 666s if c not in joneschrs: 666s print( 'illegal char in symmetry xyz') 666s 666s 666s if c==' ': 666s continue 666s 666s 666s if c==',': 666s axis = drel_runtime.aug_add(axis,1) 666s inum = 0 666s 666s sign = 1 666s 666s 666s elif c=='+': 666s sign = drel_runtime.drel_dot(+1,1) 666s 666s elif c=='-': 666s sign = drel_runtime.drel_dot(-1,1) 666s 666s elif c=='x': 666s s[axis,0] = sign 666s 666s elif c=='y': 666s s[axis,1] = sign 666s 666s elif c=='z': 666s s[axis,2] = sign 666s 666s else: 666s if inum==0: 666s m = int( c) 666s 666s if inum==1 and c!='/': 666s print( 'illegal num in symmetry xyz') 666s 666s 666s if inum==2: 666s n = int( c) 666s if n==5: 666s print( 'illegal translation in symmetry xyz') 666s 666s 666s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 666s 666s sign = 1 666s 666s 666s 666s inum = drel_runtime.aug_add(inum,1) 666s 666s 666s 666s 666s 666s SeitzFromJones = s 666s 666s 666s return SeitzFromJones 666s 666s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 666s def Closest (v,w,ciffile): 666s d = numpy.subtract(v,w) 666s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 666s 666s Closest = list( [drel_runtime.drel_add(v,t),t]) 666s 666s 666s return Closest 666s 666s All recursive calls will set allow_defaults to False 666s Recursion watch: call stack: ['_atom_type.radius_bond'] 666s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 666s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 666s All recursive calls will set allow_defaults to True 666s Recursion watch: call stack: ['_atom_type.radius_bond'] 666s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 666s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 666s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 666s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell'] 666s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 666s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 666s Turning [0.74, 0.77, 0.37] into string 666s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 666s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 666s CIF_CORE3.0.06 is a DDLm dictionary 666s Import mode All applied to following frames 667s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 667s COM_VAL1.4.05 is a DDLm dictionary 667s Import mode All applied to following frames 667s [] 667s Loopable cats:[] 667s Expansion list:{} 667s Expansion cat/obj values: {} 667s Keys for categories{} 667s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 667s TEMPL_ATTR1.4.08 is a DDLm dictionary 667s Import mode All applied to following frames 667s [] 667s Loopable cats:[] 667s Expansion list:{} 667s Expansion cat/obj values: {} 667s Keys for categories{} 667s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 667s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 667s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 667s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 667s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 667s Doing full dictionary initialisation 667s Target id: _cell.reciprocal_orthogonal_matrix 667s Target id: _refln.f_complex 667s Found explicit loop category alias: r for refln 667s Found category used as item tag: subscribing 667s Set sub_subject to atom_type_scat 667s Target id: _refln.b_meas 667s Target id: _atom_sites_cartn_transform.mat_12 667s Target id: _geom_hbond.angle_dha 667s Found explicit loop category alias: a for geom_hbond 667s Found category used as item tag: subscribing 667s Set sub_subject to atom_site 667s Target id: _refln.d_spacing 667s Target id: geom_torsion 667s Syntax error at position 1410, line 85560 token =, value = 667s Surrounding text: .atom_site_label_1 = m1.label 667s .atom_site_label_2 *= m2.label 667s .atom_site_label_3 = m3.label 667s 667s Syntax error in method for geom_torsion; leaving as is 667s ("", 'SyntaxError()') 667s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 667s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 667s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 667s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 667s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 667s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 667s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 667s tok = call_errorfunc(self.errorfunc, errtoken, self) 667s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 667s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 667s r = errorfunc(token) 667s ^^^^^^^^^^^^^^^^ 667s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 667s raise SyntaxError 667s None 667s Target id: geom_angle 667s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 667s dmin = ciffile['_geom.bond_distance_min'] 667s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 667s print('names in cat = %s' % repr(__pyallitems)) 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('names in cat -> %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_model_site.label'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range1 = range(len(ciffile[__pycitems[0]])) 667s for i in __loop_range1: 667s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 667s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 667s print('names in cat = %s' % repr(__pyallitems)) 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('names in cat -> %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_model_site.label'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range2 = range(len(ciffile[__pycitems[0]])) 667s for j in __loop_range2: 667s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 667s continue 667s 667s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 667s 667s d1 = numpy.linalg.norm( v1) 667s 667s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 667s continue 667s 667s 667s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 667s 667s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 667s print('names in cat = %s' % repr(__pyallitems)) 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('names in cat -> %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_model_site.label'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range3 = range(len(ciffile[__pycitems[0]])) 667s __loop_range3 = [a for a in __loop_range3 if a > j] 667s for k in __loop_range3: 667s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 667s continue 667s 667s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 667s 667s d2 = numpy.linalg.norm( v2) 667s 667s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 667s continue 667s 667s 667s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 667s 667s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 667s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 667s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 667s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 667s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 667s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 667s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 667s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 667s 667s 667s 667s 667s 667s 667s 667s 667s Target id: _cell.convert_uij_to_betaij 667s Found explicit loop category alias: c for cell 667s Target id: _cell.orthogonal_matrix 667s Found explicit loop category alias: c for cell 667s Target id: _refln.form_factor_table 667s Found explicit loop category alias: r for refln 667s Target id: _geom_contact.distance 667s Found explicit loop category alias: c for geom_contact 667s Found category used as item tag: subscribing 667s Set sub_subject to atom_site 667s Target id: _cell.vector_b 667s Target id: _geom_bond.distance 667s Found explicit loop category alias: b for geom_bond 667s Found category used as item tag: subscribing 667s Set sub_subject to atom_site 667s Target id: _refln.a_meas 667s Target id: _cell.metric_tensor 667s Found explicit loop category alias: c for cell 667s Target id: _atom_type_scat.dispersion_real 667s Found explicit loop category alias: q for atom_type_scat 667s Target id: _refln.f_squared_meas_su 667s Target id: _cell.vector_c 667s Target id: _cell_measurement_refln.hkl 667s Found explicit loop category alias: c for cell_measurement_refln 667s Target id: _atom_sites_cartn_transform.vector 667s Target id: _refln.hkl 667s Found explicit loop category alias: r for refln 667s Target id: _diffrn_standard_refln.hkl 667s Found explicit loop category alias: d for diffrn_standard_refln 667s Target id: _refln.phase_calc 667s Target id: _space_group.crystal_system 667s Target id: _model_site.fract_xyz 667s Found explicit loop category alias: m for model_site 667s Found category used as item tag: subscribing 667s Set sub_subject to atom_site 667s Target id: _refln.a_calc 667s Target id: _atom_sites_cartn_transform.mat_31 667s Target id: _atom_sites_cartn_transform.mat_11 667s Target id: _model_site.radius_bond 667s Found explicit loop category alias: m for model_site 667s Found category used as item tag: subscribing 667s Set sub_subject to atom_type 667s Target id: _diffrn_refln.hkl 667s Found explicit loop category alias: a for diffrn_refln 667s Target id: _space_group_symop.id 667s Target id: _cell.reciprocal_angle_beta 667s Found explicit loop category alias: c for cell 667s Target id: _refine_diff.density_rms 667s Target id: _cell.volume 667s Found explicit loop category alias: c for cell 667s Target id: _atom_sites_fract_transform.vector 667s Found explicit loop category alias: t for atom_sites_fract_transform 667s Target id: _refine_diff.density_max 667s Target id: _refln.f_meas_su 667s Target id: _refln.f_squared_calc 667s Target id: _cell.atomic_mass 667s Target id: _diffrn_reflns.limit_max 667s Found explicit loop category alias: t for diffrn_reflns 667s Target id: _refln.sin_theta_over_lambda 667s Found explicit loop category alias: r for refln 667s Target id: _atom_site_aniso.type_symbol 667s Target id: _model_site.adp_eigen_system 667s Target id: _space_group_symop.r 667s Target id: _cell.reciprocal_length_c 667s Target id: _space_group.multiplicity 667s Target id: _exptl_crystal.colour 667s Target id: _diffrn_reflns.limit_min 667s Found explicit loop category alias: t for diffrn_reflns 667s Target id: _atom_site_aniso.matrix_b 667s Found explicit loop category alias: a for atom_site_aniso 667s Target id: _atom_site.site_symmetry_multiplicity 667s Found explicit loop category alias: a for atom_site 667s Target id: _atom_sites_cartn_transform.mat_13 667s Target id: _refine_ls.r_factor_all 667s Target id: _space_group_symop.t 667s Target id: _reflns.limit_min 667s Found explicit loop category alias: t for reflns 667s Target id: atom_type 667s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 667s typelist = list() 667s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 667s print('names in cat = %s' % repr(__pyallitems)) 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('names in cat -> %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_atom_site.label'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range1 = range(len(ciffile[__pycitems[0]])) 667s for __pi1 in __loop_range1: 667s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 667s if type not in typelist: 667s typelist = drel_runtime.aug_append(typelist,type) 667s 667s 667s 667s for type in copy(typelist): 667s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 667s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 667s 667s 667s 667s Target id: _cell.reciprocal_vector_b 667s Found explicit loop category alias: c for cell 667s Target id: _atom_sites_cartn_transform.mat_23 667s Target id: _refln.b_calc 667s Target id: _atom_sites_cartn_transform.mat_22 667s Target id: _reflns_shell.d_res_limits 667s Found explicit loop category alias: s for reflns_shell 667s Target id: _model_site.type_symbol 667s Target id: _cell.convert_uiso_to_uij 667s Found explicit loop category alias: c for cell 667s Target id: _atom_site.cartn_xyz 667s Found explicit loop category alias: a for atom_site 667s Target id: _atom_sites_cartn_transform.mat_21 667s Target id: _cell.reciprocal_metric_tensor 667s Found explicit loop category alias: c for cell 667s Target id: _refine_diff.density_min 667s Target id: _cell.reciprocal_angle_alpha 667s Found explicit loop category alias: c for cell 667s Target id: _exptl_crystal.f_000 667s Target id: _atom_sites_cartn_transform.matrix 667s Target id: _refln.f_meas 667s Target id: _refln.intensity_calc 667s Target id: _atom_type.radius_contact 667s Target id: _geom_hbond.distance_dh 667s Found explicit loop category alias: g for geom_hbond 667s Found category used as item tag: subscribing 667s Set sub_subject to atom_site 667s Found category used as item tag: subscribing 667s Set sub_subject to atom_site 667s Target id: _space_group_symop.rt 667s Target id: _display_colour.rgb 667s Found explicit loop category alias: c for display_colour 667s Target id: model_site 667s Found category used as item tag: subscribing 667s Set sub_subject to atom_type 667s Found category used as item tag: subscribing 667s Set sub_subject to atom_type 667s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 667s atomlist = list() 667s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 667s print('names in cat = %s' % repr(__pyallitems)) 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('names in cat -> %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_atom_site.label'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range1 = range(len(ciffile[__pycitems[0]])) 667s for __pi1 in __loop_range1: 667s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 667s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 667s 667s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 667s 667s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 667s 667s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 667s 667s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 667s 667s 667s molelist = list() 667s dmin = ciffile['_geom.bond_distance_min'] 667s m = 0 667s n = 0 667s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 667s if m1!=0: 667s continue 667s 667s m = drel_runtime.aug_add(m,1) 667s 667s n = drel_runtime.aug_add(n,1) 667s 667s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 667s 667s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 667s 667s while True: 667s connect = "no" 667s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 667s if m2!=m: 667s continue 667s 667s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 667s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 667s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 667s print('names in cat = %s' % repr(__pyallitems)) 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('names in cat -> %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_space_group_symop.id'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range2 = range(len(ciffile[__pycitems[0]])) 667s for ns in __loop_range2: 667s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 667s bxyz,tran = Closest( axyz,a2,ciffile) 667s 667s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 667s 667s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 667s 667s if d>dmin and d %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_model_site.label'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range1 = range(len(ciffile[__pycitems[0]])) 667s for __pi1 in __loop_range1: 667s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 667s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 667s 667s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 667s print('names in cat = %s' % repr(__pyallitems)) 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('names in cat -> %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_model_site.label'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range2 = range(len(ciffile[__pycitems[0]])) 667s for __pi2 in __loop_range2: 667s if ciffile["_model_site.symop"][__pi2]!='1_555': 667s continue 667s 667s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 667s 667s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 667s 667s label = ciffile["_model_site.label"][__pi2] 667s 667s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 667s print('names in cat = %s' % repr(__pyallitems)) 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('names in cat -> %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_space_group_symop.id'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range3 = range(len(ciffile[__pycitems[0]])) 667s for ns in __loop_range3: 667s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 667s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 667s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 667s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 667s tran = list( StarList([i,j,k])) 667s bxyz = drel_runtime.drel_add(axyz,tran) 667s 667s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 667s 667s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 667s 667s if dradc: 667s continue 667s 667s 667s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 667s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 667s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 667s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 667s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 667s 667s 667s 667s 667s 667s 667s 667s 667s 667s 667s 667s 667s Target id: _atom_type.key 667s Target id: _atom_sites_cartn_transform.mat_32 667s Target id: _atom_type_scat.hi_ang_fox_coeffs 667s Found explicit loop category alias: t for atom_type_scat 667s Target id: geom_bond 667s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 667s dmin = ciffile['_geom.bond_distance_min'] 667s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 667s print('names in cat = %s' % repr(__pyallitems)) 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('names in cat -> %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_model_site.label'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range1 = range(len(ciffile[__pycitems[0]])) 667s for i in __loop_range1: 667s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 667s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 667s print('names in cat = %s' % repr(__pyallitems)) 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('names in cat -> %s' % repr(__pycitems)) 667s if len(__pycitems)==0: 667s __pydummy = ciffile['_model_site.label'] 667s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 667s print('After category creation, names in cat ->' + repr(__pycitems)) 667s 667s __loop_range2 = range(len(ciffile[__pycitems[0]])) 667s for j in __loop_range2: 667s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 667s continue 667s 667s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 667s 667s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 667s continue 667s 667s 667s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 667s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 667s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 667s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 667s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 667s 667s 667s 667s 667s 667s 668s Target id: _atom_sites_fract_transform.matrix 668s Found explicit loop category alias: a for atom_sites_fract_transform 668s Target id: _exptl_crystal_face.hkl 668s Found explicit loop category alias: f for exptl_crystal_face 668s Target id: _atom_sites_cartn_transform.mat_33 668s Target id: _cell.reciprocal_angle_gamma 668s Found explicit loop category alias: c for cell 668s Target id: _diffrn_orient_matrix.ubij 668s Found explicit loop category alias: o for diffrn_orient_matrix 668s Target id: _cell.reciprocal_vector_c 668s Found explicit loop category alias: c for cell 668s Target id: _diffrn_orient_refln.hkl 668s Found explicit loop category alias: a for diffrn_orient_refln 668s Target id: _atom_type_scat.dispersion_imag 668s Found explicit loop category alias: q for atom_type_scat 668s Target id: _atom_site.type_symbol 668s Target id: _model_site.radius_contact 668s Found explicit loop category alias: m for model_site 668s Found category used as item tag: subscribing 668s Set sub_subject to atom_type 668s Target id: _cell.reciprocal_vector_a 668s Found explicit loop category alias: c for cell 668s Target id: _exptl_crystal.density_diffrn 668s Target id: _cell.reciprocal_length_a 668s Target id: _diffrn_reflns_transf_matrix.tij 668s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 668s Target id: _atom_type.number_in_cell 668s Found explicit loop category alias: t for atom_type 668s Target id: _cell.vector_a 668s Target id: _refln.f_squared_meas 668s Target id: _cell.reciprocal_length_b 668s Target id: _model_site.adp_matrix_beta 668s Found explicit loop category alias: m for model_site 668s Set sub_subject to atom_site 668s Set sub_subject to space_group_symop 668s Target id: _atom_site.fract_xyz 668s Found explicit loop category alias: a for atom_site 668s Target id: _atom_type_scat.cromer_mann_coeffs 668s Found explicit loop category alias: t for atom_type_scat 668s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 668s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 668s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 668s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 668s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 668s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 668s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 668s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 668s def Symop (n,t,ciffile): 668s d = drel_runtime.drel_add(t,5) 668s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 668s 668s 668s return Symop 668s 668s Set sub_subject to space_group_symop 668s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 668s def SymEquiv (c,x,ciffile): 668s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 668s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 668s 668s 668s return SymEquiv 668s 668s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 668s def SymLat (s,ciffile): 668s if s[0]==' ': 668s v = StarList([5,5,5]) 668s 668s else: 668s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 668s 668s SymLat = numpy.subtract(v,5) 668s 668s 668s return SymLat 668s 668s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 668s def AtomType (s,ciffile): 668s m = len( s) 668s n = 1 668s 668s if m>1 and s[1] not in '0123456789': 668s n = 2 668s 668s 668s if m>2 and s[2] in '+-': 668s n = 3 668s 668s 668s if m>3 and s[3] in '+-': 668s n = 4 668s 668s 668s AtomType = s[0:n] 668s 668s 668s return AtomType 668s 668s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 668s def SymKey (s,ciffile): 668s if s=='.': 668s n = 1 668s 668s else: 668s n = int( s[0]) 668s 668s SymKey = n 668s 668s 668s return SymKey 668s 668s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 670s .def SeitzFromJones (j,ciffile): 670s joneschrs = "123456xyz/,+- " 670s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 670s 670s axis = 0 670s 670s sign = 1 670s 670s inum = 0 670s 670s for i in range(0,numpy.subtract(len( j),1)+1,1): 670s c = j[i] 670s if c not in joneschrs: 670s print( 'illegal char in symmetry xyz') 670s 670s 670s if c==' ': 670s continue 670s 670s 670s if c==',': 670s axis = drel_runtime.aug_add(axis,1) 670s inum = 0 670s 670s sign = 1 670s 670s 670s elif c=='+': 670s sign = drel_runtime.drel_dot(+1,1) 670s 670s elif c=='-': 670s sign = drel_runtime.drel_dot(-1,1) 670s 670s elif c=='x': 670s s[axis,0] = sign 670s 670s elif c=='y': 670s s[axis,1] = sign 670s 670s elif c=='z': 670s s[axis,2] = sign 670s 670s else: 670s if inum==0: 670s m = int( c) 670s 670s if inum==1 and c!='/': 670s print( 'illegal num in symmetry xyz') 670s 670s 670s if inum==2: 670s n = int( c) 670s if n==5: 670s print( 'illegal translation in symmetry xyz') 670s 670s 670s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 670s 670s sign = 1 670s 670s 670s 670s inum = drel_runtime.aug_add(inum,1) 670s 670s 670s 670s 670s 670s SeitzFromJones = s 670s 670s 670s return SeitzFromJones 670s 670s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 670s def Closest (v,w,ciffile): 670s d = numpy.subtract(v,w) 670s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 670s 670s Closest = list( [drel_runtime.drel_add(v,t),t]) 670s 670s 670s return Closest 670s 670s CIF_CORE3.0.06 is a DDLm dictionary 670s Import mode All applied to following frames 670s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 670s COM_VAL1.4.05 is a DDLm dictionary 670s Import mode All applied to following frames 670s [] 670s Loopable cats:[] 670s Expansion list:{} 670s Expansion cat/obj values: {} 670s Keys for categories{} 670s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 670s TEMPL_ATTR1.4.08 is a DDLm dictionary 670s Import mode All applied to following frames 670s [] 670s Loopable cats:[] 670s Expansion list:{} 670s Expansion cat/obj values: {} 670s Keys for categories{} 670s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 670s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 670s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 671s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 671s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 671s Doing full dictionary initialisation 671s Target id: _cell.reciprocal_orthogonal_matrix 671s Target id: _refln.f_complex 671s Found explicit loop category alias: r for refln 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_type_scat 671s Target id: _refln.b_meas 671s Target id: _atom_sites_cartn_transform.mat_12 671s Target id: _geom_hbond.angle_dha 671s Found explicit loop category alias: a for geom_hbond 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_site 671s Target id: _refln.d_spacing 671s Target id: geom_torsion 671s Syntax error at position 1410, line 91614 token =, value = 671s Surrounding text: .atom_site_label_1 = m1.label 671s .atom_site_label_2 *= m2.label 671s .atom_site_label_3 = m3.label 671s 671s Syntax error in method for geom_torsion; leaving as is 671s ("", 'SyntaxError()') 671s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 671s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 671s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 671s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 671s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 671s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 671s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 671s tok = call_errorfunc(self.errorfunc, errtoken, self) 671s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 671s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 671s r = errorfunc(token) 671s ^^^^^^^^^^^^^^^^ 671s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 671s raise SyntaxError 671s None 671s Target id: geom_angle 671s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 671s dmin = ciffile['_geom.bond_distance_min'] 671s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 671s print('names in cat = %s' % repr(__pyallitems)) 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('names in cat -> %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_model_site.label'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range1 = range(len(ciffile[__pycitems[0]])) 671s for i in __loop_range1: 671s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 671s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 671s print('names in cat = %s' % repr(__pyallitems)) 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('names in cat -> %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_model_site.label'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range2 = range(len(ciffile[__pycitems[0]])) 671s for j in __loop_range2: 671s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 671s continue 671s 671s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 671s 671s d1 = numpy.linalg.norm( v1) 671s 671s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 671s continue 671s 671s 671s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 671s 671s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 671s print('names in cat = %s' % repr(__pyallitems)) 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('names in cat -> %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_model_site.label'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range3 = range(len(ciffile[__pycitems[0]])) 671s __loop_range3 = [a for a in __loop_range3 if a > j] 671s for k in __loop_range3: 671s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 671s continue 671s 671s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 671s 671s d2 = numpy.linalg.norm( v2) 671s 671s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 671s continue 671s 671s 671s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 671s 671s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 671s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 671s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 671s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 671s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 671s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 671s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 671s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 671s 671s 671s 671s 671s 671s 671s 671s 671s Target id: _cell.convert_uij_to_betaij 671s Found explicit loop category alias: c for cell 671s Target id: _cell.orthogonal_matrix 671s Found explicit loop category alias: c for cell 671s Target id: _refln.form_factor_table 671s Found explicit loop category alias: r for refln 671s Target id: _geom_contact.distance 671s Found explicit loop category alias: c for geom_contact 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_site 671s Target id: _cell.vector_b 671s Target id: _geom_bond.distance 671s Found explicit loop category alias: b for geom_bond 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_site 671s Target id: _refln.a_meas 671s Target id: _cell.metric_tensor 671s Found explicit loop category alias: c for cell 671s Target id: _atom_type_scat.dispersion_real 671s Found explicit loop category alias: q for atom_type_scat 671s Target id: _refln.f_squared_meas_su 671s Target id: _cell.vector_c 671s Target id: _cell_measurement_refln.hkl 671s Found explicit loop category alias: c for cell_measurement_refln 671s Target id: _atom_sites_cartn_transform.vector 671s Target id: _refln.hkl 671s Found explicit loop category alias: r for refln 671s Target id: _diffrn_standard_refln.hkl 671s Found explicit loop category alias: d for diffrn_standard_refln 671s Target id: _refln.phase_calc 671s Target id: _space_group.crystal_system 671s Target id: _model_site.fract_xyz 671s Found explicit loop category alias: m for model_site 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_site 671s Target id: _refln.a_calc 671s Target id: _atom_sites_cartn_transform.mat_31 671s Target id: _atom_sites_cartn_transform.mat_11 671s Target id: _model_site.radius_bond 671s Found explicit loop category alias: m for model_site 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_type 671s Target id: _diffrn_refln.hkl 671s Found explicit loop category alias: a for diffrn_refln 671s Target id: _space_group_symop.id 671s Target id: _cell.reciprocal_angle_beta 671s Found explicit loop category alias: c for cell 671s Target id: _refine_diff.density_rms 671s Target id: _cell.volume 671s Found explicit loop category alias: c for cell 671s Target id: _atom_sites_fract_transform.vector 671s Found explicit loop category alias: t for atom_sites_fract_transform 671s Target id: _refine_diff.density_max 671s Target id: _refln.f_meas_su 671s Target id: _refln.f_squared_calc 671s Target id: _cell.atomic_mass 671s Target id: _diffrn_reflns.limit_max 671s Found explicit loop category alias: t for diffrn_reflns 671s Target id: _refln.sin_theta_over_lambda 671s Found explicit loop category alias: r for refln 671s Target id: _atom_site_aniso.type_symbol 671s Target id: _model_site.adp_eigen_system 671s Target id: _space_group_symop.r 671s Target id: _cell.reciprocal_length_c 671s Target id: _space_group.multiplicity 671s Target id: _exptl_crystal.colour 671s Target id: _diffrn_reflns.limit_min 671s Found explicit loop category alias: t for diffrn_reflns 671s Target id: _atom_site_aniso.matrix_b 671s Found explicit loop category alias: a for atom_site_aniso 671s Target id: _atom_site.site_symmetry_multiplicity 671s Found explicit loop category alias: a for atom_site 671s Target id: _atom_sites_cartn_transform.mat_13 671s Target id: _refine_ls.r_factor_all 671s Target id: _space_group_symop.t 671s Target id: _reflns.limit_min 671s Found explicit loop category alias: t for reflns 671s Target id: atom_type 671s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 671s typelist = list() 671s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 671s print('names in cat = %s' % repr(__pyallitems)) 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('names in cat -> %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_atom_site.label'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range1 = range(len(ciffile[__pycitems[0]])) 671s for __pi1 in __loop_range1: 671s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 671s if type not in typelist: 671s typelist = drel_runtime.aug_append(typelist,type) 671s 671s 671s 671s for type in copy(typelist): 671s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 671s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 671s 671s 671s 671s Target id: _cell.reciprocal_vector_b 671s Found explicit loop category alias: c for cell 671s Target id: _atom_sites_cartn_transform.mat_23 671s Target id: _refln.b_calc 671s Target id: _atom_sites_cartn_transform.mat_22 671s Target id: _reflns_shell.d_res_limits 671s Found explicit loop category alias: s for reflns_shell 671s Target id: _model_site.type_symbol 671s Target id: _cell.convert_uiso_to_uij 671s Found explicit loop category alias: c for cell 671s Target id: _atom_site.cartn_xyz 671s Found explicit loop category alias: a for atom_site 671s Target id: _atom_sites_cartn_transform.mat_21 671s Target id: _cell.reciprocal_metric_tensor 671s Found explicit loop category alias: c for cell 671s Target id: _refine_diff.density_min 671s Target id: _cell.reciprocal_angle_alpha 671s Found explicit loop category alias: c for cell 671s Target id: _exptl_crystal.f_000 671s Target id: _atom_sites_cartn_transform.matrix 671s Target id: _refln.f_meas 671s Target id: _refln.intensity_calc 671s Target id: _atom_type.radius_contact 671s Target id: _geom_hbond.distance_dh 671s Found explicit loop category alias: g for geom_hbond 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_site 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_site 671s Target id: _space_group_symop.rt 671s Target id: _display_colour.rgb 671s Found explicit loop category alias: c for display_colour 671s Target id: model_site 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_type 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_type 671s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 671s atomlist = list() 671s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 671s print('names in cat = %s' % repr(__pyallitems)) 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('names in cat -> %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_atom_site.label'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range1 = range(len(ciffile[__pycitems[0]])) 671s for __pi1 in __loop_range1: 671s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 671s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 671s 671s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 671s 671s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 671s 671s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 671s 671s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 671s 671s 671s molelist = list() 671s dmin = ciffile['_geom.bond_distance_min'] 671s m = 0 671s n = 0 671s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 671s if m1!=0: 671s continue 671s 671s m = drel_runtime.aug_add(m,1) 671s 671s n = drel_runtime.aug_add(n,1) 671s 671s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 671s 671s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 671s 671s while True: 671s connect = "no" 671s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 671s if m2!=m: 671s continue 671s 671s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 671s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 671s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 671s print('names in cat = %s' % repr(__pyallitems)) 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('names in cat -> %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_space_group_symop.id'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range2 = range(len(ciffile[__pycitems[0]])) 671s for ns in __loop_range2: 671s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 671s bxyz,tran = Closest( axyz,a2,ciffile) 671s 671s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 671s 671s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 671s 671s if d>dmin and d %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_model_site.label'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range1 = range(len(ciffile[__pycitems[0]])) 671s for __pi1 in __loop_range1: 671s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 671s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 671s 671s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 671s print('names in cat = %s' % repr(__pyallitems)) 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('names in cat -> %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_model_site.label'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range2 = range(len(ciffile[__pycitems[0]])) 671s for __pi2 in __loop_range2: 671s if ciffile["_model_site.symop"][__pi2]!='1_555': 671s continue 671s 671s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 671s 671s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 671s 671s label = ciffile["_model_site.label"][__pi2] 671s 671s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 671s print('names in cat = %s' % repr(__pyallitems)) 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('names in cat -> %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_space_group_symop.id'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range3 = range(len(ciffile[__pycitems[0]])) 671s for ns in __loop_range3: 671s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 671s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 671s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 671s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 671s tran = list( StarList([i,j,k])) 671s bxyz = drel_runtime.drel_add(axyz,tran) 671s 671s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 671s 671s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 671s 671s if dradc: 671s continue 671s 671s 671s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 671s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 671s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 671s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 671s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 671s 671s 671s 671s 671s 671s 671s 671s 671s 671s 671s 671s 671s Target id: _atom_type.key 671s Target id: _atom_sites_cartn_transform.mat_32 671s Target id: _atom_type_scat.hi_ang_fox_coeffs 671s Found explicit loop category alias: t for atom_type_scat 671s Target id: geom_bond 671s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 671s dmin = ciffile['_geom.bond_distance_min'] 671s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 671s print('names in cat = %s' % repr(__pyallitems)) 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('names in cat -> %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_model_site.label'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range1 = range(len(ciffile[__pycitems[0]])) 671s for i in __loop_range1: 671s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 671s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 671s print('names in cat = %s' % repr(__pyallitems)) 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('names in cat -> %s' % repr(__pycitems)) 671s if len(__pycitems)==0: 671s __pydummy = ciffile['_model_site.label'] 671s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 671s print('After category creation, names in cat ->' + repr(__pycitems)) 671s 671s __loop_range2 = range(len(ciffile[__pycitems[0]])) 671s for j in __loop_range2: 671s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 671s continue 671s 671s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 671s 671s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 671s continue 671s 671s 671s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 671s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 671s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 671s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 671s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 671s 671s 671s 671s 671s 671s 671s Target id: _atom_sites_fract_transform.matrix 671s Found explicit loop category alias: a for atom_sites_fract_transform 671s Target id: _exptl_crystal_face.hkl 671s Found explicit loop category alias: f for exptl_crystal_face 671s Target id: _atom_sites_cartn_transform.mat_33 671s Target id: _cell.reciprocal_angle_gamma 671s Found explicit loop category alias: c for cell 671s Target id: _diffrn_orient_matrix.ubij 671s Found explicit loop category alias: o for diffrn_orient_matrix 671s Target id: _cell.reciprocal_vector_c 671s Found explicit loop category alias: c for cell 671s Target id: _diffrn_orient_refln.hkl 671s Found explicit loop category alias: a for diffrn_orient_refln 671s Target id: _atom_type_scat.dispersion_imag 671s Found explicit loop category alias: q for atom_type_scat 671s Target id: _atom_site.type_symbol 671s Target id: _model_site.radius_contact 671s Found explicit loop category alias: m for model_site 671s Found category used as item tag: subscribing 671s Set sub_subject to atom_type 671s Target id: _cell.reciprocal_vector_a 671s Found explicit loop category alias: c for cell 671s Target id: _exptl_crystal.density_diffrn 671s Target id: _cell.reciprocal_length_a 671s Target id: _diffrn_reflns_transf_matrix.tij 671s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 671s Target id: _atom_type.number_in_cell 671s Found explicit loop category alias: t for atom_type 671s Target id: _cell.vector_a 671s Target id: _refln.f_squared_meas 671s Target id: _cell.reciprocal_length_b 671s Target id: _model_site.adp_matrix_beta 671s Found explicit loop category alias: m for model_site 671s Set sub_subject to atom_site 671s Set sub_subject to space_group_symop 671s Target id: _atom_site.fract_xyz 671s Found explicit loop category alias: a for atom_site 671s Target id: _atom_type_scat.cromer_mann_coeffs 671s Found explicit loop category alias: t for atom_type_scat 671s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 671s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 671s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 671s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 671s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 671s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 671s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 671s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 671s def Symop (n,t,ciffile): 671s d = drel_runtime.drel_add(t,5) 671s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 671s 671s 671s return Symop 671s 671s Set sub_subject to space_group_symop 671s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 671s def SymEquiv (c,x,ciffile): 671s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 671s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 671s 671s 671s return SymEquiv 671s 671s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 671s def SymLat (s,ciffile): 671s if s[0]==' ': 671s v = StarList([5,5,5]) 671s 671s else: 671s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 671s 671s SymLat = numpy.subtract(v,5) 671s 671s 671s return SymLat 671s 671s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 671s def AtomType (s,ciffile): 671s m = len( s) 671s n = 1 671s 671s if m>1 and s[1] not in '0123456789': 671s n = 2 671s 671s 671s if m>2 and s[2] in '+-': 671s n = 3 671s 671s 671s if m>3 and s[3] in '+-': 671s n = 4 671s 671s 671s AtomType = s[0:n] 671s 671s 671s return AtomType 671s 671s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 671s def SymKey (s,ciffile): 671s if s=='.': 671s n = 1 671s 671s else: 671s n = int( s[0]) 671s 671s SymKey = n 671s 671s 671s return SymKey 671s 671s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 672s def SeitzFromJones (j,ciffile): 672s joneschrs = "123456xyz/,+- " 672s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 672s 672s axis = 0 672s 672s sign = 1 672s 672s inum = 0 672s 672s for i in range(0,numpy.subtract(len( j),1)+1,1): 672s c = j[i] 672s if c not in joneschrs: 672s print( 'illegal char in symmetry xyz') 672s 672s 672s if c==' ': 672s continue 672s 672s 672s if c==',': 672s axis = drel_runtime.aug_add(axis,1) 672s inum = 0 672s 672s sign = 1 672s 672s 672s elif c=='+': 672s sign = drel_runtime.drel_dot(+1,1) 672s 672s elif c=='-': 672s sign = drel_runtime.drel_dot(-1,1) 672s 672s elif c=='x': 672s s[axis,0] = sign 672s 672s elif c=='y': 672s s[axis,1] = sign 672s 672s elif c=='z': 672s s[axis,2] = sign 672s 672s else: 672s if inum==0: 672s m = int( c) 672s 672s if inum==1 and c!='/': 672s print( 'illegal num in symmetry xyz') 672s 672s 672s if inum==2: 672s n = int( c) 672s if n==5: 672s print( 'illegal translation in symmetry xyz') 672s 672s 672s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 672s 672s sign = 1 672s 672s 672s 672s inum = drel_runtime.aug_add(inum,1) 672s 672s 672s 672s 672s 672s SeitzFromJones = s 672s 672s 672s return SeitzFromJones 672s 672s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 672s def Closest (v,w,ciffile): 672s d = numpy.subtract(v,w) 672s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 672s 672s Closest = list( [drel_runtime.drel_add(v,t),t]) 672s 672s 672s return Closest 672s 672s demo_dic0.1.1 is a DDLm dictionary 672s Import mode All applied to following frames 672s [] 672s Loopable cats:['diffrn_scan_frame', 'array_structure_list_section', 'goniometer_axis', 'diffrn_scan', 'diffrn_detector_element', 'array_data', 'scan_array_data', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_frame_axis', 'diffrn_scan_simple_frames', 'axis', 'detector_axis', 'array_element_size', 'diffrn_detector', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'full_frame', 'diffrn_measurement', 'diffrn_radiation', 'array_structure_list', 'diffrn_refln', 'array_structure', 'diffrn_scan_simple', 'simple_data_axis', 'array_intensities', 'diffrn_data_frame'] 672s Expansion list:{} 672s Expansion cat/obj values: {} 672s Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 672s Doing full dictionary initialisation 672s Target id: _axis.key 672s Target id: diffrn_scan_frame 672s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 672s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 672s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 672s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 672s 672s 672s 672s Target id: array_data 672s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 672s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id'} 672s print('names in cat = %s' % repr(__pyallitems)) 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('names in cat -> %s' % repr(__pycitems)) 672s if len(__pycitems)==0: 672s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('After category creation, names in cat ->' + repr(__pycitems)) 672s 672s __loop_range2 = range(len(ciffile[__pycitems[0]])) 672s for __pi2 in __loop_range2: 672s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 672s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 672s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 672s 672s 672s 672s 672s Target id: _diffrn_scan_simple_frames.id 672s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 672s Target id: _diffrn_detector.number_of_elements 672s Found explicit loop category alias: dd for diffrn_detector 672s Target id: scan_array_data 672s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 672s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 672s print('names in cat = %s' % repr(__pyallitems)) 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('names in cat -> %s' % repr(__pycitems)) 672s if len(__pycitems)==0: 672s __pydummy = ciffile['_'] 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('After category creation, names in cat ->' + repr(__pycitems)) 672s 672s __loop_range1 = range(len(ciffile[__pycitems[0]])) 672s for __pi1 in __loop_range1: 672s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 672s 672s 672s 672s Target id: _diffrn_data_frame.key 672s Found explicit loop category alias: ddf for diffrn_data_frame 672s Target id: _diffrn_data_frame.detector_element_key 672s Target id: _scan_array_data.array_data 672s Found explicit loop category alias: sad for scan_array_data 672s Set sub_subject to diffrn_scan 672s Set sub_subject to diffrn_scan_frame 672s Set sub_subject to full_frame 672s Set sub_subject to array_data 672s Target id: _array_structure_list_axis.id 672s Target id: _diffrn_detector_monolithic_element.key 672s Target id: _diffrn_detector_element.key 672s Target id: _full_frame.id 672s Target id: diffrn_scan_simple_frames 672s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 672s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 672s print('names in cat = %s' % repr(__pyallitems)) 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('names in cat -> %s' % repr(__pycitems)) 672s if len(__pycitems)==0: 672s __pydummy = ciffile['_scan_array_data.scan_id'] 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('After category creation, names in cat ->' + repr(__pycitems)) 672s 672s __loop_range1 = range(len(ciffile[__pycitems[0]])) 672s for __pi1 in __loop_range1: 672s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 672s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 672s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 672s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 672s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 672s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 672s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 672s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 672s 672s 672s 672s 672s Target id: _array_structure_list.id 672s Target id: _axis.vector[2] 672s Target id: _axis.vector[3] 672s Target id: _diffrn_scan_axis.key 672s Target id: simple_array_axis 672s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 672s seen_sets = list() 672s seen_axes = list() 672s coupled_sets = list() 672s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 672s print('names in cat = %s' % repr(__pyallitems)) 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('names in cat -> %s' % repr(__pycitems)) 672s if len(__pycitems)==0: 672s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('After category creation, names in cat ->' + repr(__pycitems)) 672s 672s __loop_range1 = range(len(ciffile[__pycitems[0]])) 672s for __pi1 in __loop_range1: 672s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 672s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 672s 672s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 672s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 672s 672s else: 672s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 672s 672s 672s 672s coupled_axes = list() 672s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 672s print('names in cat = %s' % repr(__pyallitems)) 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('names in cat -> %s' % repr(__pycitems)) 672s if len(__pycitems)==0: 672s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('After category creation, names in cat ->' + repr(__pycitems)) 672s 672s __loop_range2 = range(len(ciffile[__pycitems[0]])) 672s for __pi2 in __loop_range2: 672s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 672s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 672s 672s 672s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.type', '_axis.system', '_axis.offset_convention2', '_axis.equipment_component', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.offset', '_axis.vector', '_axis.id', '_axis.equipment'} 672s print('names in cat = %s' % repr(__pyallitems)) 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('names in cat -> %s' % repr(__pycitems)) 672s if len(__pycitems)==0: 672s __pydummy = ciffile['_axis.id'] 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('After category creation, names in cat ->' + repr(__pycitems)) 672s 672s __loop_range2 = range(len(ciffile[__pycitems[0]])) 672s for __pi2 in __loop_range2: 672s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 672s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 672s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 672s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 672s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 672s 672s 672s 672s 672s Target id: _full_frame.frame_id 672s Target id: _full_frame.scan_id 672s Target id: _axis.vector 672s Target id: _diffrn_scan.number_of_scanned_axes 672s Found explicit loop category alias: ds for diffrn_scan 672s Target id: _simple_array_axis.vector_convention2 672s Found explicit loop category alias: saa for simple_array_axis 672s Target id: _diffrn_scan.frame_id_start 672s Found explicit loop category alias: ds for diffrn_scan 672s Target id: _axis.offset 672s Target id: _diffrn_scan_simple.axis_id 672s Found explicit loop category alias: dss for diffrn_scan_simple 672s Target id: _axis.vector[1] 672s Target id: _axis.offset_convention2 672s Target id: _simple_array_axis.offset_convention2 672s Found explicit loop category alias: saa for simple_array_axis 672s Target id: _diffrn_scan.number_of_detectors 672s Target id: simple_data_axis 672s Set sub_subject to diffrn_scan 672s Set sub_subject to full_frame 672s Set sub_subject to diffrn_scan_simple 672s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 672s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 672s print('names in cat = %s' % repr(__pyallitems)) 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('names in cat -> %s' % repr(__pycitems)) 672s if len(__pycitems)==0: 672s __pydummy = ciffile['_scan_array_data.scan_id'] 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('After category creation, names in cat ->' + repr(__pycitems)) 672s 672s __loop_range1 = range(len(ciffile[__pycitems[0]])) 672s for __pi1 in __loop_range1: 672s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 672s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 672s 672s frame_key = StarList([scan_id,one_frame_id]) 672s 672s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 672s 672s maxprec = 0 672s 672s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 672s print('names in cat = %s' % repr(__pyallitems)) 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('names in cat -> %s' % repr(__pycitems)) 672s if len(__pycitems)==0: 672s __pydummy = ciffile['_array_structure_list.array_id'] 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('After category creation, names in cat ->' + repr(__pycitems)) 672s 672s __loop_range2 = range(len(ciffile[__pycitems[0]])) 672s for __pi2 in __loop_range2: 672s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 672s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 672s precedence = ciffile["_array_structure_list.precedence"][__pi2] 672s 672s maxprec = max( StarList([maxprec,precedence])) 672s 672s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 672s print('names in cat = %s' % repr(__pyallitems)) 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('names in cat -> %s' % repr(__pycitems)) 672s if len(__pycitems)==0: 672s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 672s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 672s print('After category creation, names in cat ->' + repr(__pycitems)) 672s 672s __loop_range3 = range(len(ciffile[__pycitems[0]])) 672s for __pi3 in __loop_range3: 672s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 672s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 672s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 672s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 672s 672s 672s 672s 672s 672s 672s 672s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 672s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 672s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 672s 672s 672s 672s 672s Target id: _diffrn_scan_frame.key 672s Target id: _axis.vector_convention2 672s All recursive calls will set allow_defaults to False 672s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 672s Aliases for _diffrn_detector_monolithic.id: [] 672s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 672s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 672s Aliases for _diffrn_detector.number_of_elements: [] 672s Executing function for _diffrn_detector.number_of_elements: 672s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 672s Function passed variables 'adscq210-sn457' 672s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'} 672s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 672s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 672s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 672s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.diffrn_id', '_diffrn_detector.id', '_diffrn_detector.type'] 672s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 672s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 672s Turning [1] into string 674s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 674s Set _diffrn_detector.number_of_elements to derived value [1] 674s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 674s Source dataname set: {'layer_thickness', 'diffrn_id', 'id', 'gain_setting', 'description', 'make', 'number_of_axes', 'number_of_elements'} 674s Target dataname set: {'id'} 674s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 674s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 674s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 674s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 674s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 674s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 674s Fixing item order for ['_diffrn_detector_monolithic.id'] 674s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 674s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 674s CIF_CORE3.0.06 is a DDLm dictionary 674s Import mode All applied to following frames 675s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 675s COM_VAL1.4.05 is a DDLm dictionary 675s Import mode All applied to following frames 675s [] 675s Loopable cats:[] 675s Expansion list:{} 675s Expansion cat/obj values: {} 675s Keys for categories{} 675s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 675s TEMPL_ATTR1.4.08 is a DDLm dictionary 675s Import mode All applied to following frames 675s [] 675s Loopable cats:[] 675s Expansion list:{} 675s Expansion cat/obj values: {} 675s Keys for categories{} 675s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 675s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 675s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 675s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 675s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 675s Doing full dictionary initialisation 675s Target id: _cell.reciprocal_orthogonal_matrix 675s Target id: _refln.f_complex 675s Found explicit loop category alias: r for refln 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_type_scat 675s Target id: _refln.b_meas 675s Target id: _atom_sites_cartn_transform.mat_12 675s Target id: _geom_hbond.angle_dha 675s Found explicit loop category alias: a for geom_hbond 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_site 675s Target id: _refln.d_spacing 675s Target id: geom_torsion 675s Syntax error at position 1410, line 98335 token =, value = 675s Surrounding text: .atom_site_label_1 = m1.label 675s .atom_site_label_2 *= m2.label 675s .atom_site_label_3 = m3.label 675s 675s Syntax error in method for geom_torsion; leaving as is 675s ("", 'SyntaxError()') 675s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 675s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 675s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 675s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 675s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 675s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 675s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 675s tok = call_errorfunc(self.errorfunc, errtoken, self) 675s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 675s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 675s r = errorfunc(token) 675s ^^^^^^^^^^^^^^^^ 675s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 675s raise SyntaxError 675s None 675s Target id: geom_angle 675s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 675s dmin = ciffile['_geom.bond_distance_min'] 675s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 675s print('names in cat = %s' % repr(__pyallitems)) 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('names in cat -> %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_model_site.label'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range1 = range(len(ciffile[__pycitems[0]])) 675s for i in __loop_range1: 675s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 675s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 675s print('names in cat = %s' % repr(__pyallitems)) 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('names in cat -> %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_model_site.label'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range2 = range(len(ciffile[__pycitems[0]])) 675s for j in __loop_range2: 675s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 675s continue 675s 675s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 675s 675s d1 = numpy.linalg.norm( v1) 675s 675s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 675s continue 675s 675s 675s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 675s 675s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 675s print('names in cat = %s' % repr(__pyallitems)) 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('names in cat -> %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_model_site.label'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range3 = range(len(ciffile[__pycitems[0]])) 675s __loop_range3 = [a for a in __loop_range3 if a > j] 675s for k in __loop_range3: 675s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 675s continue 675s 675s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 675s 675s d2 = numpy.linalg.norm( v2) 675s 675s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 675s continue 675s 675s 675s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 675s 675s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 675s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 675s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 675s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 675s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 675s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 675s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 675s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 675s 675s 675s 675s 675s 675s 675s 675s 675s Target id: _cell.convert_uij_to_betaij 675s Found explicit loop category alias: c for cell 675s Target id: _cell.orthogonal_matrix 675s Found explicit loop category alias: c for cell 675s Target id: _refln.form_factor_table 675s Found explicit loop category alias: r for refln 675s Target id: _geom_contact.distance 675s Found explicit loop category alias: c for geom_contact 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_site 675s Target id: _cell.vector_b 675s Target id: _geom_bond.distance 675s Found explicit loop category alias: b for geom_bond 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_site 675s Target id: _refln.a_meas 675s Target id: _cell.metric_tensor 675s Found explicit loop category alias: c for cell 675s Target id: _atom_type_scat.dispersion_real 675s Found explicit loop category alias: q for atom_type_scat 675s Target id: _refln.f_squared_meas_su 675s Target id: _cell.vector_c 675s Target id: _cell_measurement_refln.hkl 675s Found explicit loop category alias: c for cell_measurement_refln 675s Target id: _atom_sites_cartn_transform.vector 675s Target id: _refln.hkl 675s Found explicit loop category alias: r for refln 675s Target id: _diffrn_standard_refln.hkl 675s Found explicit loop category alias: d for diffrn_standard_refln 675s Target id: _refln.phase_calc 675s Target id: _space_group.crystal_system 675s Target id: _model_site.fract_xyz 675s Found explicit loop category alias: m for model_site 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_site 675s Target id: _refln.a_calc 675s Target id: _atom_sites_cartn_transform.mat_31 675s Target id: _atom_sites_cartn_transform.mat_11 675s Target id: _model_site.radius_bond 675s Found explicit loop category alias: m for model_site 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_type 675s Target id: _diffrn_refln.hkl 675s Found explicit loop category alias: a for diffrn_refln 675s Target id: _space_group_symop.id 675s Target id: _cell.reciprocal_angle_beta 675s Found explicit loop category alias: c for cell 675s Target id: _refine_diff.density_rms 675s Target id: _cell.volume 675s Found explicit loop category alias: c for cell 675s Target id: _atom_sites_fract_transform.vector 675s Found explicit loop category alias: t for atom_sites_fract_transform 675s Target id: _refine_diff.density_max 675s Target id: _refln.f_meas_su 675s Target id: _refln.f_squared_calc 675s Target id: _cell.atomic_mass 675s Target id: _diffrn_reflns.limit_max 675s Found explicit loop category alias: t for diffrn_reflns 675s Target id: _refln.sin_theta_over_lambda 675s Found explicit loop category alias: r for refln 675s Target id: _atom_site_aniso.type_symbol 675s Target id: _model_site.adp_eigen_system 675s Target id: _space_group_symop.r 675s Target id: _cell.reciprocal_length_c 675s Target id: _space_group.multiplicity 675s Target id: _exptl_crystal.colour 675s Target id: _diffrn_reflns.limit_min 675s Found explicit loop category alias: t for diffrn_reflns 675s Target id: _atom_site_aniso.matrix_b 675s Found explicit loop category alias: a for atom_site_aniso 675s Target id: _atom_site.site_symmetry_multiplicity 675s Found explicit loop category alias: a for atom_site 675s Target id: _atom_sites_cartn_transform.mat_13 675s Target id: _refine_ls.r_factor_all 675s Target id: _space_group_symop.t 675s Target id: _reflns.limit_min 675s Found explicit loop category alias: t for reflns 675s Target id: atom_type 675s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 675s typelist = list() 675s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 675s print('names in cat = %s' % repr(__pyallitems)) 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('names in cat -> %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_atom_site.label'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range1 = range(len(ciffile[__pycitems[0]])) 675s for __pi1 in __loop_range1: 675s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 675s if type not in typelist: 675s typelist = drel_runtime.aug_append(typelist,type) 675s 675s 675s 675s for type in copy(typelist): 675s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 675s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 675s 675s 675s 675s Target id: _cell.reciprocal_vector_b 675s Found explicit loop category alias: c for cell 675s Target id: _atom_sites_cartn_transform.mat_23 675s Target id: _refln.b_calc 675s Target id: _atom_sites_cartn_transform.mat_22 675s Target id: _reflns_shell.d_res_limits 675s Found explicit loop category alias: s for reflns_shell 675s Target id: _model_site.type_symbol 675s Target id: _cell.convert_uiso_to_uij 675s Found explicit loop category alias: c for cell 675s Target id: _atom_site.cartn_xyz 675s Found explicit loop category alias: a for atom_site 675s Target id: _atom_sites_cartn_transform.mat_21 675s Target id: _cell.reciprocal_metric_tensor 675s Found explicit loop category alias: c for cell 675s Target id: _refine_diff.density_min 675s Target id: _cell.reciprocal_angle_alpha 675s Found explicit loop category alias: c for cell 675s Target id: _exptl_crystal.f_000 675s Target id: _atom_sites_cartn_transform.matrix 675s Target id: _refln.f_meas 675s Target id: _refln.intensity_calc 675s Target id: _atom_type.radius_contact 675s Target id: _geom_hbond.distance_dh 675s Found explicit loop category alias: g for geom_hbond 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_site 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_site 675s Target id: _space_group_symop.rt 675s Target id: _display_colour.rgb 675s Found explicit loop category alias: c for display_colour 675s Target id: model_site 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_type 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_type 675s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 675s atomlist = list() 675s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 675s print('names in cat = %s' % repr(__pyallitems)) 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('names in cat -> %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_atom_site.label'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range1 = range(len(ciffile[__pycitems[0]])) 675s for __pi1 in __loop_range1: 675s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 675s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 675s 675s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 675s 675s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 675s 675s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 675s 675s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 675s 675s 675s molelist = list() 675s dmin = ciffile['_geom.bond_distance_min'] 675s m = 0 675s n = 0 675s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 675s if m1!=0: 675s continue 675s 675s m = drel_runtime.aug_add(m,1) 675s 675s n = drel_runtime.aug_add(n,1) 675s 675s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 675s 675s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 675s 675s while True: 675s connect = "no" 675s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 675s if m2!=m: 675s continue 675s 675s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 675s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 675s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 675s print('names in cat = %s' % repr(__pyallitems)) 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('names in cat -> %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_space_group_symop.id'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range2 = range(len(ciffile[__pycitems[0]])) 675s for ns in __loop_range2: 675s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 675s bxyz,tran = Closest( axyz,a2,ciffile) 675s 675s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 675s 675s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 675s 675s if d>dmin and d %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_model_site.label'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range1 = range(len(ciffile[__pycitems[0]])) 675s for __pi1 in __loop_range1: 675s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 675s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 675s 675s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 675s print('names in cat = %s' % repr(__pyallitems)) 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('names in cat -> %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_model_site.label'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range2 = range(len(ciffile[__pycitems[0]])) 675s for __pi2 in __loop_range2: 675s if ciffile["_model_site.symop"][__pi2]!='1_555': 675s continue 675s 675s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 675s 675s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 675s 675s label = ciffile["_model_site.label"][__pi2] 675s 675s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 675s print('names in cat = %s' % repr(__pyallitems)) 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('names in cat -> %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_space_group_symop.id'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range3 = range(len(ciffile[__pycitems[0]])) 675s for ns in __loop_range3: 675s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 675s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 675s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 675s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 675s tran = list( StarList([i,j,k])) 675s bxyz = drel_runtime.drel_add(axyz,tran) 675s 675s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 675s 675s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 675s 675s if dradc: 675s continue 675s 675s 675s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 675s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 675s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 675s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 675s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 675s 675s 675s 675s 675s 675s 675s 675s 675s 675s 675s 675s 675s Target id: _atom_type.key 675s Target id: _atom_sites_cartn_transform.mat_32 675s Target id: _atom_type_scat.hi_ang_fox_coeffs 675s Found explicit loop category alias: t for atom_type_scat 675s Target id: geom_bond 675s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 675s dmin = ciffile['_geom.bond_distance_min'] 675s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 675s print('names in cat = %s' % repr(__pyallitems)) 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('names in cat -> %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_model_site.label'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range1 = range(len(ciffile[__pycitems[0]])) 675s for i in __loop_range1: 675s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 675s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 675s print('names in cat = %s' % repr(__pyallitems)) 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('names in cat -> %s' % repr(__pycitems)) 675s if len(__pycitems)==0: 675s __pydummy = ciffile['_model_site.label'] 675s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 675s print('After category creation, names in cat ->' + repr(__pycitems)) 675s 675s __loop_range2 = range(len(ciffile[__pycitems[0]])) 675s for j in __loop_range2: 675s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 675s continue 675s 675s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 675s 675s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 675s continue 675s 675s 675s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 675s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 675s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 675s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 675s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 675s 675s 675s 675s 675s 675s 675s Target id: _atom_sites_fract_transform.matrix 675s Found explicit loop category alias: a for atom_sites_fract_transform 675s Target id: _exptl_crystal_face.hkl 675s Found explicit loop category alias: f for exptl_crystal_face 675s Target id: _atom_sites_cartn_transform.mat_33 675s Target id: _cell.reciprocal_angle_gamma 675s Found explicit loop category alias: c for cell 675s Target id: _diffrn_orient_matrix.ubij 675s Found explicit loop category alias: o for diffrn_orient_matrix 675s Target id: _cell.reciprocal_vector_c 675s Found explicit loop category alias: c for cell 675s Target id: _diffrn_orient_refln.hkl 675s Found explicit loop category alias: a for diffrn_orient_refln 675s Target id: _atom_type_scat.dispersion_imag 675s Found explicit loop category alias: q for atom_type_scat 675s Target id: _atom_site.type_symbol 675s Target id: _model_site.radius_contact 675s Found explicit loop category alias: m for model_site 675s Found category used as item tag: subscribing 675s Set sub_subject to atom_type 675s Target id: _cell.reciprocal_vector_a 675s Found explicit loop category alias: c for cell 675s Target id: _exptl_crystal.density_diffrn 675s Target id: _cell.reciprocal_length_a 675s Target id: _diffrn_reflns_transf_matrix.tij 675s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 675s Target id: _atom_type.number_in_cell 675s Found explicit loop category alias: t for atom_type 675s Target id: _cell.vector_a 675s Target id: _refln.f_squared_meas 675s Target id: _cell.reciprocal_length_b 675s Target id: _model_site.adp_matrix_beta 675s Found explicit loop category alias: m for model_site 675s Set sub_subject to atom_site 675s Set sub_subject to space_group_symop 675s Target id: _atom_site.fract_xyz 675s Found explicit loop category alias: a for atom_site 675s Target id: _atom_type_scat.cromer_mann_coeffs 675s Found explicit loop category alias: t for atom_type_scat 675s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 675s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 675s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 675s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 675s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 675s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 675s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 675s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 675s def Symop (n,t,ciffile): 675s d = drel_runtime.drel_add(t,5) 675s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 675s 675s 675s return Symop 675s 675s Set sub_subject to space_group_symop 675s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 675s def SymEquiv (c,x,ciffile): 675s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 675s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 675s 675s 675s return SymEquiv 675s 675s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 675s def SymLat (s,ciffile): 675s if s[0]==' ': 675s v = StarList([5,5,5]) 675s 675s else: 675s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 675s 675s SymLat = numpy.subtract(v,5) 675s 675s 675s return SymLat 675s 675s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 675s def AtomType (s,ciffile): 675s m = len( s) 675s n = 1 675s 675s if m>1 and s[1] not in '0123456789': 675s n = 2 675s 675s 675s if m>2 and s[2] in '+-': 675s n = 3 675s 675s 675s if m>3 and s[3] in '+-': 675s n = 4 675s 675s 675s AtomType = s[0:n] 675s 675s 675s return AtomType 675s 675s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 675s def SymKey (s,ciffile): 675s if s=='.': 675s n = 1 675s 675s else: 675s n = int( s[0]) 675s 675s SymKey = n 675s 675s 675s return SymKey 675s 675s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 676s def SeitzFromJones (j,ciffile): 676s joneschrs = "123456xyz/,+- " 676s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 676s 676s axis = 0 676s 676s sign = 1 676s 676s inum = 0 676s 676s for i in range(0,numpy.subtract(len( j),1)+1,1): 676s c = j[i] 676s if c not in joneschrs: 676s print( 'illegal char in symmetry xyz') 676s 676s 676s if c==' ': 676s continue 676s 676s 676s if c==',': 676s axis = drel_runtime.aug_add(axis,1) 676s inum = 0 676s 676s sign = 1 676s 676s 676s elif c=='+': 676s sign = drel_runtime.drel_dot(+1,1) 676s 676s elif c=='-': 676s sign = drel_runtime.drel_dot(-1,1) 676s 676s elif c=='x': 676s s[axis,0] = sign 676s 676s elif c=='y': 676s s[axis,1] = sign 676s 676s elif c=='z': 676s s[axis,2] = sign 676s 676s else: 676s if inum==0: 676s m = int( c) 676s 676s if inum==1 and c!='/': 676s print( 'illegal num in symmetry xyz') 676s 676s 676s if inum==2: 676s n = int( c) 676s if n==5: 676s print( 'illegal translation in symmetry xyz') 676s 676s 676s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 676s 676s sign = 1 676s 676s 676s 676s inum = drel_runtime.aug_add(inum,1) 676s 676s 676s 676s 676s 676s SeitzFromJones = s 676s 676s 676s return SeitzFromJones 676s 676s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 676s def Closest (v,w,ciffile): 676s d = numpy.subtract(v,w) 676s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 676s 676s Closest = list( [drel_runtime.drel_add(v,t),t]) 676s 676s 676s return Closest 676s 676s demo_dic0.1.1 is a DDLm dictionary 676s Import mode All applied to following frames 676s [] 676s Loopable cats:['diffrn_scan_frame', 'array_structure_list_section', 'goniometer_axis', 'diffrn_scan', 'diffrn_detector_element', 'array_data', 'scan_array_data', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_frame_axis', 'diffrn_scan_simple_frames', 'axis', 'detector_axis', 'array_element_size', 'diffrn_detector', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'full_frame', 'diffrn_measurement', 'diffrn_radiation', 'array_structure_list', 'diffrn_refln', 'array_structure', 'diffrn_scan_simple', 'simple_data_axis', 'array_intensities', 'diffrn_data_frame'] 676s Expansion list:{} 676s Expansion cat/obj values: {} 676s Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 676s Doing full dictionary initialisation 676s Target id: _axis.key 676s Target id: diffrn_scan_frame 676s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 676s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 676s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 676s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 676s 676s 676s 676s Target id: array_data 676s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 676s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range2 = range(len(ciffile[__pycitems[0]])) 676s for __pi2 in __loop_range2: 676s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 676s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 676s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 676s 676s 676s 676s 676s Target id: _diffrn_scan_simple_frames.id 676s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 676s Target id: _diffrn_detector.number_of_elements 676s Found explicit loop category alias: dd for diffrn_detector 676s Target id: scan_array_data 676s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 676s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range1 = range(len(ciffile[__pycitems[0]])) 676s for __pi1 in __loop_range1: 676s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 676s 676s 676s 676s Target id: _diffrn_data_frame.key 676s Found explicit loop category alias: ddf for diffrn_data_frame 676s Target id: _diffrn_data_frame.detector_element_key 676s Target id: _scan_array_data.array_data 676s Found explicit loop category alias: sad for scan_array_data 676s Set sub_subject to diffrn_scan 676s Set sub_subject to diffrn_scan_frame 676s Set sub_subject to full_frame 676s Set sub_subject to array_data 676s Target id: _array_structure_list_axis.id 676s Target id: _diffrn_detector_monolithic_element.key 676s Target id: _diffrn_detector_element.key 676s Target id: _full_frame.id 676s Target id: diffrn_scan_simple_frames 676s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 676s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_scan_array_data.scan_id'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range1 = range(len(ciffile[__pycitems[0]])) 676s for __pi1 in __loop_range1: 676s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 676s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 676s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 676s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 676s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 676s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 676s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 676s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 676s 676s 676s 676s 676s Target id: _array_structure_list.id 676s Target id: _axis.vector[2] 676s Target id: _axis.vector[3] 676s Target id: _diffrn_scan_axis.key 676s Target id: simple_array_axis 676s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 676s seen_sets = list() 676s seen_axes = list() 676s coupled_sets = list() 676s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range1 = range(len(ciffile[__pycitems[0]])) 676s for __pi1 in __loop_range1: 676s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 676s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 676s 676s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 676s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 676s 676s else: 676s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 676s 676s 676s 676s coupled_axes = list() 676s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range2 = range(len(ciffile[__pycitems[0]])) 676s for __pi2 in __loop_range2: 676s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 676s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 676s 676s 676s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.type', '_axis.system', '_axis.offset_convention2', '_axis.equipment_component', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.offset', '_axis.vector', '_axis.id', '_axis.equipment'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_axis.id'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range2 = range(len(ciffile[__pycitems[0]])) 676s for __pi2 in __loop_range2: 676s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 676s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 676s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 676s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 676s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 676s 676s 676s 676s 676s Target id: _full_frame.frame_id 676s Target id: _full_frame.scan_id 676s Target id: _axis.vector 676s Target id: _diffrn_scan.number_of_scanned_axes 676s Found explicit loop category alias: ds for diffrn_scan 676s Target id: _simple_array_axis.vector_convention2 676s Found explicit loop category alias: saa for simple_array_axis 676s Target id: _diffrn_scan.frame_id_start 676s Found explicit loop category alias: ds for diffrn_scan 676s Target id: _axis.offset 676s Target id: _diffrn_scan_simple.axis_id 676s Found explicit loop category alias: dss for diffrn_scan_simple 676s Target id: _axis.vector[1] 676s Target id: _axis.offset_convention2 676s Target id: _simple_array_axis.offset_convention2 676s Found explicit loop category alias: saa for simple_array_axis 676s Target id: _diffrn_scan.number_of_detectors 676s Target id: simple_data_axis 676s Set sub_subject to diffrn_scan 676s Set sub_subject to full_frame 676s Set sub_subject to diffrn_scan_simple 676s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 676s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_scan_array_data.scan_id'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range1 = range(len(ciffile[__pycitems[0]])) 676s for __pi1 in __loop_range1: 676s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 676s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 676s 676s frame_key = StarList([scan_id,one_frame_id]) 676s 676s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 676s 676s maxprec = 0 676s 676s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_array_structure_list.array_id'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range2 = range(len(ciffile[__pycitems[0]])) 676s for __pi2 in __loop_range2: 676s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 676s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 676s precedence = ciffile["_array_structure_list.precedence"][__pi2] 676s 676s maxprec = max( StarList([maxprec,precedence])) 676s 676s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 676s print('names in cat = %s' % repr(__pyallitems)) 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('names in cat -> %s' % repr(__pycitems)) 676s if len(__pycitems)==0: 676s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 676s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 676s print('After category creation, names in cat ->' + repr(__pycitems)) 676s 676s __loop_range3 = range(len(ciffile[__pycitems[0]])) 676s for __pi3 in __loop_range3: 676s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 676s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 676s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 676s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 676s 676s 676s 676s 676s 676s 676s 676s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 676s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 676s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 676s 676s 676s 676s 676s Target id: _diffrn_scan_frame.key 676s Target id: _axis.vector_convention2 676s All recursive calls will set allow_defaults to False 676s Recursion watch: call stack: ['_full_frame.id'] 676s Aliases for _full_frame.id: [] 676s **Now constructing category full_frame using DDLm attributes** 676s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 676s Aliases for _diffrn_data_frame.detector_element_key: [] 676s Executing function for _diffrn_data_frame.detector_element_key: 676s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 676s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 676s Function passed variables 'element1' 'adscq210-sn457' 676s Function passed variables 'element1' 'adscq210-sn457' 676s Function passed variables 'element1' 'adscq210-sn457' 676s Function passed variables 'element1' 'adscq210-sn457' 676s Function passed variables 'element1' 'adscq210-sn457' 676s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.id', '_diffrn_data_frame.scan_id'] 676s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 676s _diffrn_data_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 676s Set _diffrn_data_frame.detector_element_key to derived value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 676s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 676s Aliases for _diffrn_detector_monolithic_element.key: [] 676s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 676s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 676s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 676s Aliases for _diffrn_detector_monolithic.id: [] 676s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 676s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 676s Aliases for _diffrn_detector.number_of_elements: [] 676s Executing function for _diffrn_detector.number_of_elements: 676s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 676s Function passed variables 'adscq210-sn457' 676s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'} 676s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 676s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 676s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 676s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.diffrn_id', '_diffrn_detector.id', '_diffrn_detector.type'] 676s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 676s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 676s Turning [1] into string 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 676s Set _diffrn_detector.number_of_elements to derived value [1] 676s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 676s Source dataname set: {'layer_thickness', 'diffrn_id', 'id', 'gain_setting', 'description', 'make', 'number_of_axes', 'number_of_elements'} 676s Target dataname set: {'id'} 676s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 676s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 676s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 676s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 676s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 676s Fixing item order for ['_diffrn_detector_monolithic.id'] 676s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 676s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 676s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 676s Aliases for _diffrn_detector_element.key: [] 676s Executing function for _diffrn_detector_element.key: 676s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 676s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 676s Function passed variables 'element1' 'adscq210-sn457' 676s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 676s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 676s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 676s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 676s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 676s Source dataname set: {'reference_center_units', 'id', 'reference_center_slow', 'detector_id', 'reference_center_fast', 'key'} 676s Target dataname set: {'key', 'detector_id', 'id'} 676s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 676s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 676s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 676s Source dataname set: {'id'} 676s Target dataname set: {'key', 'detector_id', 'id'} 676s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 676s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 676s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 676s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 676s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 676s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 676s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 676s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 676s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 676s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 676s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 676s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 676s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 676s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 676s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 676s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 676s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 676s Aliases for _diffrn_data_frame.key: [] 676s Executing function for _diffrn_data_frame.key: 676s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 676s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 676s Function passed variables 'scan1' 'frame1' 676s Function passed variables 'scan1' 'frame2' 676s Function passed variables 'scan1' 'frame3' 676s Function passed variables 'scan1' 'frame4' 676s Function passed variables 'scan1' 'frame5' 676s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.id', '_diffrn_data_frame.scan_id'] 676s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 676s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 676s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 676s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 676s Source dataname set: {'details', 'center_fast', 'array_id', 'detector_element_key', 'center_units', 'id', 'detector_id', 'binary_id', 'key', 'scan_id', 'center_slow', 'detector_element_id', 'array_section_id'} 676s Target dataname set: {'array_id', 'id', 'frame_id', 'binary_id', 'scan_id', 'detector_element_key', 'detector_element_id'} 676s Projecting through following datanames from diffrn_data_frame to full_frame{'array_id', 'binary_id', 'scan_id', 'detector_element_id'} 676s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 676s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 676s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 676s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 676s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 676s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 676s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 676s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 676s Source dataname set: {'key', 'detector_id', 'id'} 676s Target dataname set: {'array_id', 'id', 'frame_id', 'binary_id', 'scan_id', 'detector_element_key', 'detector_element_id'} 676s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 676s Adding _full_frame.id, found pre-existing names: [] 676s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 676s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 676s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id']} 676s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 676s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 676s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 676s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key']} 676s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 676s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 676s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id']} 676s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id', '_full_frame.array_id'] 676s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 676s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.binary_id']} 676s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.id', '_full_frame.array_id'] 676s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 676s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 676s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.binary_id', '_full_frame.scan_id']} 676s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.binary_id', '_full_frame.id', '_full_frame.array_id', '_full_frame.scan_id'] 676s _full_frame.detector_element_key: is_value False provide_value False value [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']] 676s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 678s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_key', '_diffrn_data_frame.key'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id'], 19: ['_full_frame.id', '_full_frame.detector_element_key', '_full_frame.array_id', '_full_frame.binary_id', '_full_frame.scan_id', '_full_frame.detector_element_id']} 678s Fixing item order for ['_full_frame.id'] 678s **Tried pullbacks, obtained for full_frame {'_full_frame.id': [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']], '_full_frame.detector_element_key': [['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457'], ['element1', 'adscq210-sn457']], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_full_frame.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_full_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 678s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 678s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 678s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 678s CIF_CORE3.0.06 is a DDLm dictionary 678s Import mode All applied to following frames 679s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 679s COM_VAL1.4.05 is a DDLm dictionary 679s Import mode All applied to following frames 679s [] 679s Loopable cats:[] 679s Expansion list:{} 679s Expansion cat/obj values: {} 679s Keys for categories{} 679s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 679s TEMPL_ATTR1.4.08 is a DDLm dictionary 679s Import mode All applied to following frames 679s [] 679s Loopable cats:[] 679s Expansion list:{} 679s Expansion cat/obj values: {} 679s Keys for categories{} 679s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 679s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 679s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 679s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 679s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 679s Doing full dictionary initialisation 679s Target id: _cell.reciprocal_orthogonal_matrix 679s Target id: _refln.f_complex 679s Found explicit loop category alias: r for refln 679s Found category used as item tag: subscribing 679s Set sub_subject to atom_type_scat 679s Target id: _refln.b_meas 679s Target id: _atom_sites_cartn_transform.mat_12 679s Target id: _geom_hbond.angle_dha 679s Found explicit loop category alias: a for geom_hbond 679s Found category used as item tag: subscribing 679s Set sub_subject to atom_site 679s Target id: _refln.d_spacing 679s Target id: geom_torsion 679s Syntax error at position 1410, line 105056 token =, value = 679s Surrounding text: .atom_site_label_1 = m1.label 679s .atom_site_label_2 *= m2.label 679s .atom_site_label_3 = m3.label 679s 679s Syntax error in method for geom_torsion; leaving as is 679s ("", 'SyntaxError()') 679s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 679s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 679s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 679s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 679s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 679s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 679s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 679s tok = call_errorfunc(self.errorfunc, errtoken, self) 679s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 679s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 679s r = errorfunc(token) 679s ^^^^^^^^^^^^^^^^ 679s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 679s raise SyntaxError 679s None 679s Target id: geom_angle 679s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 679s dmin = ciffile['_geom.bond_distance_min'] 679s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 679s print('names in cat = %s' % repr(__pyallitems)) 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('names in cat -> %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_model_site.label'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range1 = range(len(ciffile[__pycitems[0]])) 679s for i in __loop_range1: 679s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 679s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 679s print('names in cat = %s' % repr(__pyallitems)) 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('names in cat -> %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_model_site.label'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range2 = range(len(ciffile[__pycitems[0]])) 679s for j in __loop_range2: 679s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 679s continue 679s 679s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 679s 679s d1 = numpy.linalg.norm( v1) 679s 679s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 679s continue 679s 679s 679s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 679s 679s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 679s print('names in cat = %s' % repr(__pyallitems)) 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('names in cat -> %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_model_site.label'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range3 = range(len(ciffile[__pycitems[0]])) 679s __loop_range3 = [a for a in __loop_range3 if a > j] 679s for k in __loop_range3: 679s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 679s continue 679s 679s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 679s 679s d2 = numpy.linalg.norm( v2) 679s 679s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 679s continue 679s 679s 679s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 679s 679s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 679s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 679s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 679s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 679s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 679s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 679s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 679s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 679s 679s 679s 679s 679s 679s 679s 679s 679s Target id: _cell.convert_uij_to_betaij 679s Found explicit loop category alias: c for cell 679s Target id: _cell.orthogonal_matrix 679s Found explicit loop category alias: c for cell 679s Target id: _refln.form_factor_table 679s Found explicit loop category alias: r for refln 679s Target id: _geom_contact.distance 679s Found explicit loop category alias: c for geom_contact 679s Found category used as item tag: subscribing 679s Set sub_subject to atom_site 679s Target id: _cell.vector_b 679s Target id: _geom_bond.distance 679s Found explicit loop category alias: b for geom_bond 679s Found category used as item tag: subscribing 679s Set sub_subject to atom_site 679s Target id: _refln.a_meas 679s Target id: _cell.metric_tensor 679s Found explicit loop category alias: c for cell 679s Target id: _atom_type_scat.dispersion_real 679s Found explicit loop category alias: q for atom_type_scat 679s Target id: _refln.f_squared_meas_su 679s Target id: _cell.vector_c 679s Target id: _cell_measurement_refln.hkl 679s Found explicit loop category alias: c for cell_measurement_refln 679s Target id: _atom_sites_cartn_transform.vector 679s Target id: _refln.hkl 679s Found explicit loop category alias: r for refln 679s Target id: _diffrn_standard_refln.hkl 679s Found explicit loop category alias: d for diffrn_standard_refln 679s Target id: _refln.phase_calc 679s Target id: _space_group.crystal_system 679s Target id: _model_site.fract_xyz 679s Found explicit loop category alias: m for model_site 679s Found category used as item tag: subscribing 679s Set sub_subject to atom_site 679s Target id: _refln.a_calc 679s Target id: _atom_sites_cartn_transform.mat_31 679s Target id: _atom_sites_cartn_transform.mat_11 679s Target id: _model_site.radius_bond 679s Found explicit loop category alias: m for model_site 679s Found category used as item tag: subscribing 679s Set sub_subject to atom_type 679s Target id: _diffrn_refln.hkl 679s Found explicit loop category alias: a for diffrn_refln 679s Target id: _space_group_symop.id 679s Target id: _cell.reciprocal_angle_beta 679s Found explicit loop category alias: c for cell 679s Target id: _refine_diff.density_rms 679s Target id: _cell.volume 679s Found explicit loop category alias: c for cell 679s Target id: _atom_sites_fract_transform.vector 679s Found explicit loop category alias: t for atom_sites_fract_transform 679s Target id: _refine_diff.density_max 679s Target id: _refln.f_meas_su 679s Target id: _refln.f_squared_calc 679s Target id: _cell.atomic_mass 679s Target id: _diffrn_reflns.limit_max 679s Found explicit loop category alias: t for diffrn_reflns 679s Target id: _refln.sin_theta_over_lambda 679s Found explicit loop category alias: r for refln 679s Target id: _atom_site_aniso.type_symbol 679s Target id: _model_site.adp_eigen_system 679s Target id: _space_group_symop.r 679s Target id: _cell.reciprocal_length_c 679s Target id: _space_group.multiplicity 679s Target id: _exptl_crystal.colour 679s Target id: _diffrn_reflns.limit_min 679s Found explicit loop category alias: t for diffrn_reflns 679s Target id: _atom_site_aniso.matrix_b 679s Found explicit loop category alias: a for atom_site_aniso 679s Target id: _atom_site.site_symmetry_multiplicity 679s Found explicit loop category alias: a for atom_site 679s Target id: _atom_sites_cartn_transform.mat_13 679s Target id: _refine_ls.r_factor_all 679s Target id: _space_group_symop.t 679s Target id: _reflns.limit_min 679s Found explicit loop category alias: t for reflns 679s Target id: atom_type 679s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 679s typelist = list() 679s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 679s print('names in cat = %s' % repr(__pyallitems)) 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('names in cat -> %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_atom_site.label'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range1 = range(len(ciffile[__pycitems[0]])) 679s for __pi1 in __loop_range1: 679s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 679s if type not in typelist: 679s typelist = drel_runtime.aug_append(typelist,type) 679s 679s 679s 679s for type in copy(typelist): 679s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 679s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 679s 679s 679s 679s Target id: _cell.reciprocal_vector_b 679s Found explicit loop category alias: c for cell 679s Target id: _atom_sites_cartn_transform.mat_23 679s Target id: _refln.b_calc 679s Target id: _atom_sites_cartn_transform.mat_22 679s Target id: _reflns_shell.d_res_limits 679s Found explicit loop category alias: s for reflns_shell 679s Target id: _model_site.type_symbol 679s Target id: _cell.convert_uiso_to_uij 679s Found explicit loop category alias: c for cell 679s Target id: _atom_site.cartn_xyz 679s Found explicit loop category alias: a for atom_site 679s Target id: _atom_sites_cartn_transform.mat_21 679s Target id: _cell.reciprocal_metric_tensor 679s Found explicit loop category alias: c for cell 679s Target id: _refine_diff.density_min 679s Target id: _cell.reciprocal_angle_alpha 679s Found explicit loop category alias: c for cell 679s Target id: _exptl_crystal.f_000 679s Target id: _atom_sites_cartn_transform.matrix 679s Target id: _refln.f_meas 679s Target id: _refln.intensity_calc 679s Target id: _atom_type.radius_contact 679s Target id: _geom_hbond.distance_dh 679s Found explicit loop category alias: g for geom_hbond 679s Found category used as item tag: subscribing 679s Set sub_subject to atom_site 679s Found category used as item tag: subscribing 679s Set sub_subject to atom_site 679s Target id: _space_group_symop.rt 679s Target id: _display_colour.rgb 679s Found explicit loop category alias: c for display_colour 679s Target id: model_site 679s Found category used as item tag: subscribing 679s Set sub_subject to atom_type 679s Found category used as item tag: subscribing 679s Set sub_subject to atom_type 679s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 679s atomlist = list() 679s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 679s print('names in cat = %s' % repr(__pyallitems)) 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('names in cat -> %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_atom_site.label'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range1 = range(len(ciffile[__pycitems[0]])) 679s for __pi1 in __loop_range1: 679s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 679s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 679s 679s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 679s 679s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 679s 679s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 679s 679s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 679s 679s 679s molelist = list() 679s dmin = ciffile['_geom.bond_distance_min'] 679s m = 0 679s n = 0 679s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 679s if m1!=0: 679s continue 679s 679s m = drel_runtime.aug_add(m,1) 679s 679s n = drel_runtime.aug_add(n,1) 679s 679s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 679s 679s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 679s 679s while True: 679s connect = "no" 679s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 679s if m2!=m: 679s continue 679s 679s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 679s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 679s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 679s print('names in cat = %s' % repr(__pyallitems)) 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('names in cat -> %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_space_group_symop.id'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range2 = range(len(ciffile[__pycitems[0]])) 679s for ns in __loop_range2: 679s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 679s bxyz,tran = Closest( axyz,a2,ciffile) 679s 679s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 679s 679s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 679s 679s if d>dmin and d %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_model_site.label'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range1 = range(len(ciffile[__pycitems[0]])) 679s for __pi1 in __loop_range1: 679s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 679s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 679s 679s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 679s print('names in cat = %s' % repr(__pyallitems)) 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('names in cat -> %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_model_site.label'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range2 = range(len(ciffile[__pycitems[0]])) 679s for __pi2 in __loop_range2: 679s if ciffile["_model_site.symop"][__pi2]!='1_555': 679s continue 679s 679s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 679s 679s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 679s 679s label = ciffile["_model_site.label"][__pi2] 679s 679s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 679s print('names in cat = %s' % repr(__pyallitems)) 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('names in cat -> %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_space_group_symop.id'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range3 = range(len(ciffile[__pycitems[0]])) 679s for ns in __loop_range3: 679s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 679s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 679s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 679s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 679s tran = list( StarList([i,j,k])) 679s bxyz = drel_runtime.drel_add(axyz,tran) 679s 679s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 679s 679s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 679s 679s if dradc: 679s continue 679s 679s 679s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 679s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 679s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 679s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 679s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 679s 679s 679s 679s 679s 679s 679s 679s 679s 679s 679s 679s 679s Target id: _atom_type.key 679s Target id: _atom_sites_cartn_transform.mat_32 679s Target id: _atom_type_scat.hi_ang_fox_coeffs 679s Found explicit loop category alias: t for atom_type_scat 679s Target id: geom_bond 679s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 679s dmin = ciffile['_geom.bond_distance_min'] 679s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 679s print('names in cat = %s' % repr(__pyallitems)) 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('names in cat -> %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_model_site.label'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range1 = range(len(ciffile[__pycitems[0]])) 679s for i in __loop_range1: 679s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 679s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 679s print('names in cat = %s' % repr(__pyallitems)) 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('names in cat -> %s' % repr(__pycitems)) 679s if len(__pycitems)==0: 679s __pydummy = ciffile['_model_site.label'] 679s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 679s print('After category creation, names in cat ->' + repr(__pycitems)) 679s 679s __loop_range2 = range(len(ciffile[__pycitems[0]])) 679s for j in __loop_range2: 679s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 679s continue 679s 679s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 679s 679s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 679s continue 679s 679s 679s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 679s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 679s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 679s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 679s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 679s 679s 679s 679s 679s 679s 680s Target id: _atom_sites_fract_transform.matrix 680s Found explicit loop category alias: a for atom_sites_fract_transform 680s Target id: _exptl_crystal_face.hkl 680s Found explicit loop category alias: f for exptl_crystal_face 680s Target id: _atom_sites_cartn_transform.mat_33 680s Target id: _cell.reciprocal_angle_gamma 680s Found explicit loop category alias: c for cell 680s Target id: _diffrn_orient_matrix.ubij 680s Found explicit loop category alias: o for diffrn_orient_matrix 680s Target id: _cell.reciprocal_vector_c 680s Found explicit loop category alias: c for cell 680s Target id: _diffrn_orient_refln.hkl 680s Found explicit loop category alias: a for diffrn_orient_refln 680s Target id: _atom_type_scat.dispersion_imag 680s Found explicit loop category alias: q for atom_type_scat 680s Target id: _atom_site.type_symbol 680s Target id: _model_site.radius_contact 680s Found explicit loop category alias: m for model_site 680s Found category used as item tag: subscribing 680s Set sub_subject to atom_type 680s Target id: _cell.reciprocal_vector_a 680s Found explicit loop category alias: c for cell 680s Target id: _exptl_crystal.density_diffrn 680s Target id: _cell.reciprocal_length_a 680s Target id: _diffrn_reflns_transf_matrix.tij 680s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 680s Target id: _atom_type.number_in_cell 680s Found explicit loop category alias: t for atom_type 680s Target id: _cell.vector_a 680s Target id: _refln.f_squared_meas 680s Target id: _cell.reciprocal_length_b 680s Target id: _model_site.adp_matrix_beta 680s Found explicit loop category alias: m for model_site 680s Set sub_subject to atom_site 680s Set sub_subject to space_group_symop 680s Target id: _atom_site.fract_xyz 680s Found explicit loop category alias: a for atom_site 680s Target id: _atom_type_scat.cromer_mann_coeffs 680s Found explicit loop category alias: t for atom_type_scat 680s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 680s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 680s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 680s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 680s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 680s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 680s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 680s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 680s def Symop (n,t,ciffile): 680s d = drel_runtime.drel_add(t,5) 680s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 680s 680s 680s return Symop 680s 680s Set sub_subject to space_group_symop 680s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 680s def SymEquiv (c,x,ciffile): 680s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 680s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 680s 680s 680s return SymEquiv 680s 680s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 680s def SymLat (s,ciffile): 680s if s[0]==' ': 680s v = StarList([5,5,5]) 680s 680s else: 680s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 680s 680s SymLat = numpy.subtract(v,5) 680s 680s 680s return SymLat 680s 680s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 680s def AtomType (s,ciffile): 680s m = len( s) 680s n = 1 680s 680s if m>1 and s[1] not in '0123456789': 680s n = 2 680s 680s 680s if m>2 and s[2] in '+-': 680s n = 3 680s 680s 680s if m>3 and s[3] in '+-': 680s n = 4 680s 680s 680s AtomType = s[0:n] 680s 680s 680s return AtomType 680s 680s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 680s def SymKey (s,ciffile): 680s if s=='.': 680s n = 1 680s 680s else: 680s n = int( s[0]) 680s 680s SymKey = n 680s 680s 680s return SymKey 680s 680s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 682s .def SeitzFromJones (j,ciffile): 682s joneschrs = "123456xyz/,+- " 682s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 682s 682s axis = 0 682s 682s sign = 1 682s 682s inum = 0 682s 682s for i in range(0,numpy.subtract(len( j),1)+1,1): 682s c = j[i] 682s if c not in joneschrs: 682s print( 'illegal char in symmetry xyz') 682s 682s 682s if c==' ': 682s continue 682s 682s 682s if c==',': 682s axis = drel_runtime.aug_add(axis,1) 682s inum = 0 682s 682s sign = 1 682s 682s 682s elif c=='+': 682s sign = drel_runtime.drel_dot(+1,1) 682s 682s elif c=='-': 682s sign = drel_runtime.drel_dot(-1,1) 682s 682s elif c=='x': 682s s[axis,0] = sign 682s 682s elif c=='y': 682s s[axis,1] = sign 682s 682s elif c=='z': 682s s[axis,2] = sign 682s 682s else: 682s if inum==0: 682s m = int( c) 682s 682s if inum==1 and c!='/': 682s print( 'illegal num in symmetry xyz') 682s 682s 682s if inum==2: 682s n = int( c) 682s if n==5: 682s print( 'illegal translation in symmetry xyz') 682s 682s 682s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 682s 682s sign = 1 682s 682s 682s 682s inum = drel_runtime.aug_add(inum,1) 682s 682s 682s 682s 682s 682s SeitzFromJones = s 682s 682s 682s return SeitzFromJones 682s 682s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 682s def Closest (v,w,ciffile): 682s d = numpy.subtract(v,w) 682s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 682s 682s Closest = list( [drel_runtime.drel_add(v,t),t]) 682s 682s 682s return Closest 682s 682s CIF_CORE3.0.06 is a DDLm dictionary 682s Import mode All applied to following frames 682s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 682s COM_VAL1.4.05 is a DDLm dictionary 682s Import mode All applied to following frames 682s [] 682s Loopable cats:[] 682s Expansion list:{} 682s Expansion cat/obj values: {} 682s Keys for categories{} 682s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 682s TEMPL_ATTR1.4.08 is a DDLm dictionary 682s Import mode All applied to following frames 682s [] 682s Loopable cats:[] 682s Expansion list:{} 682s Expansion cat/obj values: {} 682s Keys for categories{} 682s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 682s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 682s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 683s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 683s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 683s Doing full dictionary initialisation 683s Target id: _cell.reciprocal_orthogonal_matrix 683s Target id: _refln.f_complex 683s Found explicit loop category alias: r for refln 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_type_scat 683s Target id: _refln.b_meas 683s Target id: _atom_sites_cartn_transform.mat_12 683s Target id: _geom_hbond.angle_dha 683s Found explicit loop category alias: a for geom_hbond 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _refln.d_spacing 683s Target id: geom_torsion 683s Syntax error at position 1410, line 111110 token =, value = 683s Surrounding text: .atom_site_label_1 = m1.label 683s .atom_site_label_2 *= m2.label 683s .atom_site_label_3 = m3.label 683s 683s Syntax error in method for geom_torsion; leaving as is 683s ("", 'SyntaxError()') 683s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 683s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 683s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 683s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 683s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 683s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 683s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 683s tok = call_errorfunc(self.errorfunc, errtoken, self) 683s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 683s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 683s r = errorfunc(token) 683s ^^^^^^^^^^^^^^^^ 683s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 683s raise SyntaxError 683s None 683s Target id: geom_angle 683s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 683s dmin = ciffile['_geom.bond_distance_min'] 683s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range1 = range(len(ciffile[__pycitems[0]])) 683s for i in __loop_range1: 683s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 683s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range2 = range(len(ciffile[__pycitems[0]])) 683s for j in __loop_range2: 683s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 683s continue 683s 683s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 683s 683s d1 = numpy.linalg.norm( v1) 683s 683s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 683s continue 683s 683s 683s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 683s 683s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range3 = range(len(ciffile[__pycitems[0]])) 683s __loop_range3 = [a for a in __loop_range3 if a > j] 683s for k in __loop_range3: 683s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 683s continue 683s 683s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 683s 683s d2 = numpy.linalg.norm( v2) 683s 683s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 683s continue 683s 683s 683s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 683s 683s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 683s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 683s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 683s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 683s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 683s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 683s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 683s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 683s 683s 683s 683s 683s 683s 683s 683s 683s Target id: _cell.convert_uij_to_betaij 683s Found explicit loop category alias: c for cell 683s Target id: _cell.orthogonal_matrix 683s Found explicit loop category alias: c for cell 683s Target id: _refln.form_factor_table 683s Found explicit loop category alias: r for refln 683s Target id: _geom_contact.distance 683s Found explicit loop category alias: c for geom_contact 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _cell.vector_b 683s Target id: _geom_bond.distance 683s Found explicit loop category alias: b for geom_bond 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _refln.a_meas 683s Target id: _cell.metric_tensor 683s Found explicit loop category alias: c for cell 683s Target id: _atom_type_scat.dispersion_real 683s Found explicit loop category alias: q for atom_type_scat 683s Target id: _refln.f_squared_meas_su 683s Target id: _cell.vector_c 683s Target id: _cell_measurement_refln.hkl 683s Found explicit loop category alias: c for cell_measurement_refln 683s Target id: _atom_sites_cartn_transform.vector 683s Target id: _refln.hkl 683s Found explicit loop category alias: r for refln 683s Target id: _diffrn_standard_refln.hkl 683s Found explicit loop category alias: d for diffrn_standard_refln 683s Target id: _refln.phase_calc 683s Target id: _space_group.crystal_system 683s Target id: _model_site.fract_xyz 683s Found explicit loop category alias: m for model_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _refln.a_calc 683s Target id: _atom_sites_cartn_transform.mat_31 683s Target id: _atom_sites_cartn_transform.mat_11 683s Target id: _model_site.radius_bond 683s Found explicit loop category alias: m for model_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_type 683s Target id: _diffrn_refln.hkl 683s Found explicit loop category alias: a for diffrn_refln 683s Target id: _space_group_symop.id 683s Target id: _cell.reciprocal_angle_beta 683s Found explicit loop category alias: c for cell 683s Target id: _refine_diff.density_rms 683s Target id: _cell.volume 683s Found explicit loop category alias: c for cell 683s Target id: _atom_sites_fract_transform.vector 683s Found explicit loop category alias: t for atom_sites_fract_transform 683s Target id: _refine_diff.density_max 683s Target id: _refln.f_meas_su 683s Target id: _refln.f_squared_calc 683s Target id: _cell.atomic_mass 683s Target id: _diffrn_reflns.limit_max 683s Found explicit loop category alias: t for diffrn_reflns 683s Target id: _refln.sin_theta_over_lambda 683s Found explicit loop category alias: r for refln 683s Target id: _atom_site_aniso.type_symbol 683s Target id: _model_site.adp_eigen_system 683s Target id: _space_group_symop.r 683s Target id: _cell.reciprocal_length_c 683s Target id: _space_group.multiplicity 683s Target id: _exptl_crystal.colour 683s Target id: _diffrn_reflns.limit_min 683s Found explicit loop category alias: t for diffrn_reflns 683s Target id: _atom_site_aniso.matrix_b 683s Found explicit loop category alias: a for atom_site_aniso 683s Target id: _atom_site.site_symmetry_multiplicity 683s Found explicit loop category alias: a for atom_site 683s Target id: _atom_sites_cartn_transform.mat_13 683s Target id: _refine_ls.r_factor_all 683s Target id: _space_group_symop.t 683s Target id: _reflns.limit_min 683s Found explicit loop category alias: t for reflns 683s Target id: atom_type 683s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 683s typelist = list() 683s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_atom_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range1 = range(len(ciffile[__pycitems[0]])) 683s for __pi1 in __loop_range1: 683s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 683s if type not in typelist: 683s typelist = drel_runtime.aug_append(typelist,type) 683s 683s 683s 683s for type in copy(typelist): 683s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 683s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 683s 683s 683s 683s Target id: _cell.reciprocal_vector_b 683s Found explicit loop category alias: c for cell 683s Target id: _atom_sites_cartn_transform.mat_23 683s Target id: _refln.b_calc 683s Target id: _atom_sites_cartn_transform.mat_22 683s Target id: _reflns_shell.d_res_limits 683s Found explicit loop category alias: s for reflns_shell 683s Target id: _model_site.type_symbol 683s Target id: _cell.convert_uiso_to_uij 683s Found explicit loop category alias: c for cell 683s Target id: _atom_site.cartn_xyz 683s Found explicit loop category alias: a for atom_site 683s Target id: _atom_sites_cartn_transform.mat_21 683s Target id: _cell.reciprocal_metric_tensor 683s Found explicit loop category alias: c for cell 683s Target id: _refine_diff.density_min 683s Target id: _cell.reciprocal_angle_alpha 683s Found explicit loop category alias: c for cell 683s Target id: _exptl_crystal.f_000 683s Target id: _atom_sites_cartn_transform.matrix 683s Target id: _refln.f_meas 683s Target id: _refln.intensity_calc 683s Target id: _atom_type.radius_contact 683s Target id: _geom_hbond.distance_dh 683s Found explicit loop category alias: g for geom_hbond 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_site 683s Target id: _space_group_symop.rt 683s Target id: _display_colour.rgb 683s Found explicit loop category alias: c for display_colour 683s Target id: model_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_type 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_type 683s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 683s atomlist = list() 683s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_atom_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range1 = range(len(ciffile[__pycitems[0]])) 683s for __pi1 in __loop_range1: 683s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 683s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 683s 683s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 683s 683s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 683s 683s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 683s 683s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 683s 683s 683s molelist = list() 683s dmin = ciffile['_geom.bond_distance_min'] 683s m = 0 683s n = 0 683s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 683s if m1!=0: 683s continue 683s 683s m = drel_runtime.aug_add(m,1) 683s 683s n = drel_runtime.aug_add(n,1) 683s 683s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 683s 683s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 683s 683s while True: 683s connect = "no" 683s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 683s if m2!=m: 683s continue 683s 683s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 683s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 683s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_space_group_symop.id'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range2 = range(len(ciffile[__pycitems[0]])) 683s for ns in __loop_range2: 683s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 683s bxyz,tran = Closest( axyz,a2,ciffile) 683s 683s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 683s 683s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 683s 683s if d>dmin and d %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range1 = range(len(ciffile[__pycitems[0]])) 683s for __pi1 in __loop_range1: 683s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 683s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 683s 683s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range2 = range(len(ciffile[__pycitems[0]])) 683s for __pi2 in __loop_range2: 683s if ciffile["_model_site.symop"][__pi2]!='1_555': 683s continue 683s 683s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 683s 683s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 683s 683s label = ciffile["_model_site.label"][__pi2] 683s 683s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_space_group_symop.id'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range3 = range(len(ciffile[__pycitems[0]])) 683s for ns in __loop_range3: 683s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 683s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 683s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 683s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 683s tran = list( StarList([i,j,k])) 683s bxyz = drel_runtime.drel_add(axyz,tran) 683s 683s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 683s 683s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 683s 683s if dradc: 683s continue 683s 683s 683s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 683s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 683s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 683s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 683s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 683s 683s 683s 683s 683s 683s 683s 683s 683s 683s 683s 683s 683s Target id: _atom_type.key 683s Target id: _atom_sites_cartn_transform.mat_32 683s Target id: _atom_type_scat.hi_ang_fox_coeffs 683s Found explicit loop category alias: t for atom_type_scat 683s Target id: geom_bond 683s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 683s dmin = ciffile['_geom.bond_distance_min'] 683s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range1 = range(len(ciffile[__pycitems[0]])) 683s for i in __loop_range1: 683s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 683s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 683s print('names in cat = %s' % repr(__pyallitems)) 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('names in cat -> %s' % repr(__pycitems)) 683s if len(__pycitems)==0: 683s __pydummy = ciffile['_model_site.label'] 683s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 683s print('After category creation, names in cat ->' + repr(__pycitems)) 683s 683s __loop_range2 = range(len(ciffile[__pycitems[0]])) 683s for j in __loop_range2: 683s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 683s continue 683s 683s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 683s 683s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 683s continue 683s 683s 683s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 683s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 683s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 683s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 683s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 683s 683s 683s 683s 683s 683s 683s Target id: _atom_sites_fract_transform.matrix 683s Found explicit loop category alias: a for atom_sites_fract_transform 683s Target id: _exptl_crystal_face.hkl 683s Found explicit loop category alias: f for exptl_crystal_face 683s Target id: _atom_sites_cartn_transform.mat_33 683s Target id: _cell.reciprocal_angle_gamma 683s Found explicit loop category alias: c for cell 683s Target id: _diffrn_orient_matrix.ubij 683s Found explicit loop category alias: o for diffrn_orient_matrix 683s Target id: _cell.reciprocal_vector_c 683s Found explicit loop category alias: c for cell 683s Target id: _diffrn_orient_refln.hkl 683s Found explicit loop category alias: a for diffrn_orient_refln 683s Target id: _atom_type_scat.dispersion_imag 683s Found explicit loop category alias: q for atom_type_scat 683s Target id: _atom_site.type_symbol 683s Target id: _model_site.radius_contact 683s Found explicit loop category alias: m for model_site 683s Found category used as item tag: subscribing 683s Set sub_subject to atom_type 683s Target id: _cell.reciprocal_vector_a 683s Found explicit loop category alias: c for cell 683s Target id: _exptl_crystal.density_diffrn 683s Target id: _cell.reciprocal_length_a 683s Target id: _diffrn_reflns_transf_matrix.tij 683s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 683s Target id: _atom_type.number_in_cell 683s Found explicit loop category alias: t for atom_type 683s Target id: _cell.vector_a 683s Target id: _refln.f_squared_meas 683s Target id: _cell.reciprocal_length_b 683s Target id: _model_site.adp_matrix_beta 683s Found explicit loop category alias: m for model_site 683s Set sub_subject to atom_site 683s Set sub_subject to space_group_symop 683s Target id: _atom_site.fract_xyz 683s Found explicit loop category alias: a for atom_site 683s Target id: _atom_type_scat.cromer_mann_coeffs 683s Found explicit loop category alias: t for atom_type_scat 683s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 683s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 683s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 683s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 683s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 683s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 683s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 683s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 683s def Symop (n,t,ciffile): 683s d = drel_runtime.drel_add(t,5) 683s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 683s 683s 683s return Symop 683s 683s Set sub_subject to space_group_symop 683s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 683s def SymEquiv (c,x,ciffile): 683s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 683s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 683s 683s 683s return SymEquiv 683s 683s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 683s def SymLat (s,ciffile): 683s if s[0]==' ': 683s v = StarList([5,5,5]) 683s 683s else: 683s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 683s 683s SymLat = numpy.subtract(v,5) 683s 683s 683s return SymLat 683s 683s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 683s def AtomType (s,ciffile): 683s m = len( s) 683s n = 1 683s 683s if m>1 and s[1] not in '0123456789': 683s n = 2 683s 683s 683s if m>2 and s[2] in '+-': 683s n = 3 683s 683s 683s if m>3 and s[3] in '+-': 683s n = 4 683s 683s 683s AtomType = s[0:n] 683s 683s 683s return AtomType 683s 683s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 683s def SymKey (s,ciffile): 683s if s=='.': 683s n = 1 683s 683s else: 683s n = int( s[0]) 683s 683s SymKey = n 683s 683s 683s return SymKey 683s 683s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 686s .def SeitzFromJones (j,ciffile): 686s joneschrs = "123456xyz/,+- " 686s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 686s 686s axis = 0 686s 686s sign = 1 686s 686s inum = 0 686s 686s for i in range(0,numpy.subtract(len( j),1)+1,1): 686s c = j[i] 686s if c not in joneschrs: 686s print( 'illegal char in symmetry xyz') 686s 686s 686s if c==' ': 686s continue 686s 686s 686s if c==',': 686s axis = drel_runtime.aug_add(axis,1) 686s inum = 0 686s 686s sign = 1 686s 686s 686s elif c=='+': 686s sign = drel_runtime.drel_dot(+1,1) 686s 686s elif c=='-': 686s sign = drel_runtime.drel_dot(-1,1) 686s 686s elif c=='x': 686s s[axis,0] = sign 686s 686s elif c=='y': 686s s[axis,1] = sign 686s 686s elif c=='z': 686s s[axis,2] = sign 686s 686s else: 686s if inum==0: 686s m = int( c) 686s 686s if inum==1 and c!='/': 686s print( 'illegal num in symmetry xyz') 686s 686s 686s if inum==2: 686s n = int( c) 686s if n==5: 686s print( 'illegal translation in symmetry xyz') 686s 686s 686s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 686s 686s sign = 1 686s 686s 686s 686s inum = drel_runtime.aug_add(inum,1) 686s 686s 686s 686s 686s 686s SeitzFromJones = s 686s 686s 686s return SeitzFromJones 686s 686s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 686s def Closest (v,w,ciffile): 686s d = numpy.subtract(v,w) 686s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 686s 686s Closest = list( [drel_runtime.drel_add(v,t),t]) 686s 686s 686s return Closest 686s 686s CIF_CORE3.0.06 is a DDLm dictionary 686s Import mode All applied to following frames 686s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 686s COM_VAL1.4.05 is a DDLm dictionary 686s Import mode All applied to following frames 686s [] 686s Loopable cats:[] 686s Expansion list:{} 686s Expansion cat/obj values: {} 686s Keys for categories{} 686s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 686s TEMPL_ATTR1.4.08 is a DDLm dictionary 686s Import mode All applied to following frames 686s [] 686s Loopable cats:[] 686s Expansion list:{} 686s Expansion cat/obj values: {} 686s Keys for categories{} 686s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 686s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 686s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 686s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 686s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 686s Doing full dictionary initialisation 686s Target id: _cell.reciprocal_orthogonal_matrix 686s Target id: _refln.f_complex 686s Found explicit loop category alias: r for refln 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_type_scat 686s Target id: _refln.b_meas 686s Target id: _atom_sites_cartn_transform.mat_12 686s Target id: _geom_hbond.angle_dha 686s Found explicit loop category alias: a for geom_hbond 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_site 686s Target id: _refln.d_spacing 686s Target id: geom_torsion 686s Syntax error at position 1410, line 117164 token =, value = 686s Surrounding text: .atom_site_label_1 = m1.label 686s .atom_site_label_2 *= m2.label 686s .atom_site_label_3 = m3.label 686s 686s Syntax error in method for geom_torsion; leaving as is 686s ("", 'SyntaxError()') 686s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 686s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 686s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 686s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 686s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 686s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 686s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 686s tok = call_errorfunc(self.errorfunc, errtoken, self) 686s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 686s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 686s r = errorfunc(token) 686s ^^^^^^^^^^^^^^^^ 686s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 686s raise SyntaxError 686s None 686s Target id: geom_angle 686s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 686s dmin = ciffile['_geom.bond_distance_min'] 686s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 686s print('names in cat = %s' % repr(__pyallitems)) 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('names in cat -> %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_model_site.label'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range1 = range(len(ciffile[__pycitems[0]])) 686s for i in __loop_range1: 686s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 686s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 686s print('names in cat = %s' % repr(__pyallitems)) 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('names in cat -> %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_model_site.label'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range2 = range(len(ciffile[__pycitems[0]])) 686s for j in __loop_range2: 686s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 686s continue 686s 686s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 686s 686s d1 = numpy.linalg.norm( v1) 686s 686s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 686s continue 686s 686s 686s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 686s 686s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 686s print('names in cat = %s' % repr(__pyallitems)) 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('names in cat -> %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_model_site.label'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range3 = range(len(ciffile[__pycitems[0]])) 686s __loop_range3 = [a for a in __loop_range3 if a > j] 686s for k in __loop_range3: 686s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 686s continue 686s 686s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 686s 686s d2 = numpy.linalg.norm( v2) 686s 686s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 686s continue 686s 686s 686s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 686s 686s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 686s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 686s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 686s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 686s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 686s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 686s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 686s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 686s 686s 686s 686s 686s 686s 686s 686s 686s Target id: _cell.convert_uij_to_betaij 686s Found explicit loop category alias: c for cell 686s Target id: _cell.orthogonal_matrix 686s Found explicit loop category alias: c for cell 686s Target id: _refln.form_factor_table 686s Found explicit loop category alias: r for refln 686s Target id: _geom_contact.distance 686s Found explicit loop category alias: c for geom_contact 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_site 686s Target id: _cell.vector_b 686s Target id: _geom_bond.distance 686s Found explicit loop category alias: b for geom_bond 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_site 686s Target id: _refln.a_meas 686s Target id: _cell.metric_tensor 686s Found explicit loop category alias: c for cell 686s Target id: _atom_type_scat.dispersion_real 686s Found explicit loop category alias: q for atom_type_scat 686s Target id: _refln.f_squared_meas_su 686s Target id: _cell.vector_c 686s Target id: _cell_measurement_refln.hkl 686s Found explicit loop category alias: c for cell_measurement_refln 686s Target id: _atom_sites_cartn_transform.vector 686s Target id: _refln.hkl 686s Found explicit loop category alias: r for refln 686s Target id: _diffrn_standard_refln.hkl 686s Found explicit loop category alias: d for diffrn_standard_refln 686s Target id: _refln.phase_calc 686s Target id: _space_group.crystal_system 686s Target id: _model_site.fract_xyz 686s Found explicit loop category alias: m for model_site 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_site 686s Target id: _refln.a_calc 686s Target id: _atom_sites_cartn_transform.mat_31 686s Target id: _atom_sites_cartn_transform.mat_11 686s Target id: _model_site.radius_bond 686s Found explicit loop category alias: m for model_site 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_type 686s Target id: _diffrn_refln.hkl 686s Found explicit loop category alias: a for diffrn_refln 686s Target id: _space_group_symop.id 686s Target id: _cell.reciprocal_angle_beta 686s Found explicit loop category alias: c for cell 686s Target id: _refine_diff.density_rms 686s Target id: _cell.volume 686s Found explicit loop category alias: c for cell 686s Target id: _atom_sites_fract_transform.vector 686s Found explicit loop category alias: t for atom_sites_fract_transform 686s Target id: _refine_diff.density_max 686s Target id: _refln.f_meas_su 686s Target id: _refln.f_squared_calc 686s Target id: _cell.atomic_mass 686s Target id: _diffrn_reflns.limit_max 686s Found explicit loop category alias: t for diffrn_reflns 686s Target id: _refln.sin_theta_over_lambda 686s Found explicit loop category alias: r for refln 686s Target id: _atom_site_aniso.type_symbol 686s Target id: _model_site.adp_eigen_system 686s Target id: _space_group_symop.r 686s Target id: _cell.reciprocal_length_c 686s Target id: _space_group.multiplicity 686s Target id: _exptl_crystal.colour 686s Target id: _diffrn_reflns.limit_min 686s Found explicit loop category alias: t for diffrn_reflns 686s Target id: _atom_site_aniso.matrix_b 686s Found explicit loop category alias: a for atom_site_aniso 686s Target id: _atom_site.site_symmetry_multiplicity 686s Found explicit loop category alias: a for atom_site 686s Target id: _atom_sites_cartn_transform.mat_13 686s Target id: _refine_ls.r_factor_all 686s Target id: _space_group_symop.t 686s Target id: _reflns.limit_min 686s Found explicit loop category alias: t for reflns 686s Target id: atom_type 686s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 686s typelist = list() 686s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 686s print('names in cat = %s' % repr(__pyallitems)) 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('names in cat -> %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_atom_site.label'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range1 = range(len(ciffile[__pycitems[0]])) 686s for __pi1 in __loop_range1: 686s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 686s if type not in typelist: 686s typelist = drel_runtime.aug_append(typelist,type) 686s 686s 686s 686s for type in copy(typelist): 686s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 686s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 686s 686s 686s 686s Target id: _cell.reciprocal_vector_b 686s Found explicit loop category alias: c for cell 686s Target id: _atom_sites_cartn_transform.mat_23 686s Target id: _refln.b_calc 686s Target id: _atom_sites_cartn_transform.mat_22 686s Target id: _reflns_shell.d_res_limits 686s Found explicit loop category alias: s for reflns_shell 686s Target id: _model_site.type_symbol 686s Target id: _cell.convert_uiso_to_uij 686s Found explicit loop category alias: c for cell 686s Target id: _atom_site.cartn_xyz 686s Found explicit loop category alias: a for atom_site 686s Target id: _atom_sites_cartn_transform.mat_21 686s Target id: _cell.reciprocal_metric_tensor 686s Found explicit loop category alias: c for cell 686s Target id: _refine_diff.density_min 686s Target id: _cell.reciprocal_angle_alpha 686s Found explicit loop category alias: c for cell 686s Target id: _exptl_crystal.f_000 686s Target id: _atom_sites_cartn_transform.matrix 686s Target id: _refln.f_meas 686s Target id: _refln.intensity_calc 686s Target id: _atom_type.radius_contact 686s Target id: _geom_hbond.distance_dh 686s Found explicit loop category alias: g for geom_hbond 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_site 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_site 686s Target id: _space_group_symop.rt 686s Target id: _display_colour.rgb 686s Found explicit loop category alias: c for display_colour 686s Target id: model_site 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_type 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_type 686s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 686s atomlist = list() 686s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 686s print('names in cat = %s' % repr(__pyallitems)) 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('names in cat -> %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_atom_site.label'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range1 = range(len(ciffile[__pycitems[0]])) 686s for __pi1 in __loop_range1: 686s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 686s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 686s 686s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 686s 686s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 686s 686s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 686s 686s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 686s 686s 686s molelist = list() 686s dmin = ciffile['_geom.bond_distance_min'] 686s m = 0 686s n = 0 686s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 686s if m1!=0: 686s continue 686s 686s m = drel_runtime.aug_add(m,1) 686s 686s n = drel_runtime.aug_add(n,1) 686s 686s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 686s 686s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 686s 686s while True: 686s connect = "no" 686s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 686s if m2!=m: 686s continue 686s 686s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 686s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 686s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 686s print('names in cat = %s' % repr(__pyallitems)) 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('names in cat -> %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_space_group_symop.id'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range2 = range(len(ciffile[__pycitems[0]])) 686s for ns in __loop_range2: 686s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 686s bxyz,tran = Closest( axyz,a2,ciffile) 686s 686s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 686s 686s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 686s 686s if d>dmin and d %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_model_site.label'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range1 = range(len(ciffile[__pycitems[0]])) 686s for __pi1 in __loop_range1: 686s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 686s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 686s 686s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 686s print('names in cat = %s' % repr(__pyallitems)) 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('names in cat -> %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_model_site.label'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range2 = range(len(ciffile[__pycitems[0]])) 686s for __pi2 in __loop_range2: 686s if ciffile["_model_site.symop"][__pi2]!='1_555': 686s continue 686s 686s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 686s 686s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 686s 686s label = ciffile["_model_site.label"][__pi2] 686s 686s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 686s print('names in cat = %s' % repr(__pyallitems)) 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('names in cat -> %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_space_group_symop.id'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range3 = range(len(ciffile[__pycitems[0]])) 686s for ns in __loop_range3: 686s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 686s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 686s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 686s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 686s tran = list( StarList([i,j,k])) 686s bxyz = drel_runtime.drel_add(axyz,tran) 686s 686s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 686s 686s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 686s 686s if dradc: 686s continue 686s 686s 686s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 686s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 686s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 686s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 686s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 686s 686s 686s 686s 686s 686s 686s 686s 686s 686s 686s 686s 686s Target id: _atom_type.key 686s Target id: _atom_sites_cartn_transform.mat_32 686s Target id: _atom_type_scat.hi_ang_fox_coeffs 686s Found explicit loop category alias: t for atom_type_scat 686s Target id: geom_bond 686s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 686s dmin = ciffile['_geom.bond_distance_min'] 686s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 686s print('names in cat = %s' % repr(__pyallitems)) 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('names in cat -> %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_model_site.label'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range1 = range(len(ciffile[__pycitems[0]])) 686s for i in __loop_range1: 686s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 686s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 686s print('names in cat = %s' % repr(__pyallitems)) 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('names in cat -> %s' % repr(__pycitems)) 686s if len(__pycitems)==0: 686s __pydummy = ciffile['_model_site.label'] 686s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 686s print('After category creation, names in cat ->' + repr(__pycitems)) 686s 686s __loop_range2 = range(len(ciffile[__pycitems[0]])) 686s for j in __loop_range2: 686s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 686s continue 686s 686s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 686s 686s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 686s continue 686s 686s 686s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 686s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 686s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 686s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 686s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 686s 686s 686s 686s 686s 686s 686s Target id: _atom_sites_fract_transform.matrix 686s Found explicit loop category alias: a for atom_sites_fract_transform 686s Target id: _exptl_crystal_face.hkl 686s Found explicit loop category alias: f for exptl_crystal_face 686s Target id: _atom_sites_cartn_transform.mat_33 686s Target id: _cell.reciprocal_angle_gamma 686s Found explicit loop category alias: c for cell 686s Target id: _diffrn_orient_matrix.ubij 686s Found explicit loop category alias: o for diffrn_orient_matrix 686s Target id: _cell.reciprocal_vector_c 686s Found explicit loop category alias: c for cell 686s Target id: _diffrn_orient_refln.hkl 686s Found explicit loop category alias: a for diffrn_orient_refln 686s Target id: _atom_type_scat.dispersion_imag 686s Found explicit loop category alias: q for atom_type_scat 686s Target id: _atom_site.type_symbol 686s Target id: _model_site.radius_contact 686s Found explicit loop category alias: m for model_site 686s Found category used as item tag: subscribing 686s Set sub_subject to atom_type 686s Target id: _cell.reciprocal_vector_a 686s Found explicit loop category alias: c for cell 686s Target id: _exptl_crystal.density_diffrn 686s Target id: _cell.reciprocal_length_a 686s Target id: _diffrn_reflns_transf_matrix.tij 686s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 686s Target id: _atom_type.number_in_cell 686s Found explicit loop category alias: t for atom_type 686s Target id: _cell.vector_a 686s Target id: _refln.f_squared_meas 686s Target id: _cell.reciprocal_length_b 686s Target id: _model_site.adp_matrix_beta 686s Found explicit loop category alias: m for model_site 686s Set sub_subject to atom_site 686s Set sub_subject to space_group_symop 686s Target id: _atom_site.fract_xyz 686s Found explicit loop category alias: a for atom_site 686s Target id: _atom_type_scat.cromer_mann_coeffs 686s Found explicit loop category alias: t for atom_type_scat 686s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 686s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 686s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 686s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 686s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 686s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 686s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 686s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 686s def Symop (n,t,ciffile): 686s d = drel_runtime.drel_add(t,5) 686s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 686s 686s 686s return Symop 686s 686s Set sub_subject to space_group_symop 686s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 686s def SymEquiv (c,x,ciffile): 686s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 686s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 686s 686s 686s return SymEquiv 686s 686s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 686s def SymLat (s,ciffile): 686s if s[0]==' ': 686s v = StarList([5,5,5]) 686s 686s else: 686s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 686s 686s SymLat = numpy.subtract(v,5) 686s 686s 686s return SymLat 686s 686s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 686s def AtomType (s,ciffile): 686s m = len( s) 686s n = 1 686s 686s if m>1 and s[1] not in '0123456789': 686s n = 2 686s 686s 686s if m>2 and s[2] in '+-': 686s n = 3 686s 686s 686s if m>3 and s[3] in '+-': 686s n = 4 686s 686s 686s AtomType = s[0:n] 686s 686s 686s return AtomType 686s 686s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 686s def SymKey (s,ciffile): 686s if s=='.': 686s n = 1 686s 686s else: 686s n = int( s[0]) 686s 686s SymKey = n 686s 686s 686s return SymKey 686s 686s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 688s .def SeitzFromJones (j,ciffile): 688s joneschrs = "123456xyz/,+- " 688s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 688s 688s axis = 0 688s 688s sign = 1 688s 688s inum = 0 688s 688s for i in range(0,numpy.subtract(len( j),1)+1,1): 688s c = j[i] 688s if c not in joneschrs: 688s print( 'illegal char in symmetry xyz') 688s 688s 688s if c==' ': 688s continue 688s 688s 688s if c==',': 688s axis = drel_runtime.aug_add(axis,1) 688s inum = 0 688s 688s sign = 1 688s 688s 688s elif c=='+': 688s sign = drel_runtime.drel_dot(+1,1) 688s 688s elif c=='-': 688s sign = drel_runtime.drel_dot(-1,1) 688s 688s elif c=='x': 688s s[axis,0] = sign 688s 688s elif c=='y': 688s s[axis,1] = sign 688s 688s elif c=='z': 688s s[axis,2] = sign 688s 688s else: 688s if inum==0: 688s m = int( c) 688s 688s if inum==1 and c!='/': 688s print( 'illegal num in symmetry xyz') 688s 688s 688s if inum==2: 688s n = int( c) 688s if n==5: 688s print( 'illegal translation in symmetry xyz') 688s 688s 688s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 688s 688s sign = 1 688s 688s 688s 688s inum = drel_runtime.aug_add(inum,1) 688s 688s 688s 688s 688s 688s SeitzFromJones = s 688s 688s 688s return SeitzFromJones 688s 688s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 688s def Closest (v,w,ciffile): 688s d = numpy.subtract(v,w) 688s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 688s 688s Closest = list( [drel_runtime.drel_add(v,t),t]) 688s 688s 688s return Closest 688s 688s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 688s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 688s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 688s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 688s Keyed packet: ['O', '0', '15.999', '12'] 688s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 688s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 688s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 688s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 688s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 688s All recursive calls will set allow_defaults to False 688s Recursion watch: call stack: ['_atom_type.radius_bond'] 688s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 688s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 688s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 688s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.oxidation_number', '_atom_type.symbol', '_atom_type.atomic_mass', '_atom_type.number_in_cell'] 688s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 688s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 688s Turning [0.74, 0.77, 0.37] into string 688s Loop info:{1: ['_symmetry_equiv.pos_as_xyz'], 2: ['_diffrn_radiation_wavelength.id', '_diffrn_radiation_wavelength.value'], 3: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass', '_atom_type.number_in_cell', '_atom_type.radius_bond'], 4: ['_atom_type_scat.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag', '_atom_type_scat.source'], 5: ['_atom_site.label', '_atom_site.fract_x', '_atom_site.fract_y', '_atom_site.fract_z', '_atom_site.u_iso_or_equiv', '_atom_site.adp_type', '_atom_site.occupancy'], 6: ['_atom_site_aniso.label', '_atom_site_aniso.u_11', '_atom_site_aniso.u_22', '_atom_site_aniso.u_33', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23'], 7: ['_model_site.id', '_model_site.adp_eigen_system'], 8: ['_refln.index_h', '_refln.index_k', '_refln.index_l', '_refln.f_meas', '_refln.f_calc_xtal']} 688s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 688s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 688s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 688s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 688s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 688s Turning [0.74, 0.77, 0.37] into string 688s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 688s CIF_CORE3.0.06 is a DDLm dictionary 688s Import mode All applied to following frames 689s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 689s COM_VAL1.4.05 is a DDLm dictionary 689s Import mode All applied to following frames 689s [] 689s Loopable cats:[] 689s Expansion list:{} 689s Expansion cat/obj values: {} 689s Keys for categories{} 689s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 689s TEMPL_ATTR1.4.08 is a DDLm dictionary 689s Import mode All applied to following frames 689s [] 689s Loopable cats:[] 689s Expansion list:{} 689s Expansion cat/obj values: {} 689s Keys for categories{} 689s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 689s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 689s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 690s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 690s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 690s Doing full dictionary initialisation 690s Target id: _cell.reciprocal_orthogonal_matrix 690s Target id: _refln.f_complex 690s Found explicit loop category alias: r for refln 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_type_scat 690s Target id: _refln.b_meas 690s Target id: _atom_sites_cartn_transform.mat_12 690s Target id: _geom_hbond.angle_dha 690s Found explicit loop category alias: a for geom_hbond 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_site 690s Target id: _refln.d_spacing 690s Target id: geom_torsion 690s Syntax error at position 1410, line 123218 token =, value = 690s Surrounding text: .atom_site_label_1 = m1.label 690s .atom_site_label_2 *= m2.label 690s .atom_site_label_3 = m3.label 690s 690s Syntax error in method for geom_torsion; leaving as is 690s ("", 'SyntaxError()') 690s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 690s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 690s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 690s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 690s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 690s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 690s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 690s tok = call_errorfunc(self.errorfunc, errtoken, self) 690s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 690s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 690s r = errorfunc(token) 690s ^^^^^^^^^^^^^^^^ 690s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 690s raise SyntaxError 690s None 690s Target id: geom_angle 690s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 690s dmin = ciffile['_geom.bond_distance_min'] 690s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 690s print('names in cat = %s' % repr(__pyallitems)) 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('names in cat -> %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_model_site.label'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range1 = range(len(ciffile[__pycitems[0]])) 690s for i in __loop_range1: 690s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 690s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 690s print('names in cat = %s' % repr(__pyallitems)) 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('names in cat -> %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_model_site.label'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range2 = range(len(ciffile[__pycitems[0]])) 690s for j in __loop_range2: 690s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 690s continue 690s 690s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 690s 690s d1 = numpy.linalg.norm( v1) 690s 690s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 690s continue 690s 690s 690s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 690s 690s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 690s print('names in cat = %s' % repr(__pyallitems)) 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('names in cat -> %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_model_site.label'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range3 = range(len(ciffile[__pycitems[0]])) 690s __loop_range3 = [a for a in __loop_range3 if a > j] 690s for k in __loop_range3: 690s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 690s continue 690s 690s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 690s 690s d2 = numpy.linalg.norm( v2) 690s 690s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 690s continue 690s 690s 690s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 690s 690s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 690s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 690s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 690s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 690s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 690s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 690s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 690s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 690s 690s 690s 690s 690s 690s 690s 690s 690s Target id: _cell.convert_uij_to_betaij 690s Found explicit loop category alias: c for cell 690s Target id: _cell.orthogonal_matrix 690s Found explicit loop category alias: c for cell 690s Target id: _refln.form_factor_table 690s Found explicit loop category alias: r for refln 690s Target id: _geom_contact.distance 690s Found explicit loop category alias: c for geom_contact 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_site 690s Target id: _cell.vector_b 690s Target id: _geom_bond.distance 690s Found explicit loop category alias: b for geom_bond 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_site 690s Target id: _refln.a_meas 690s Target id: _cell.metric_tensor 690s Found explicit loop category alias: c for cell 690s Target id: _atom_type_scat.dispersion_real 690s Found explicit loop category alias: q for atom_type_scat 690s Target id: _refln.f_squared_meas_su 690s Target id: _cell.vector_c 690s Target id: _cell_measurement_refln.hkl 690s Found explicit loop category alias: c for cell_measurement_refln 690s Target id: _atom_sites_cartn_transform.vector 690s Target id: _refln.hkl 690s Found explicit loop category alias: r for refln 690s Target id: _diffrn_standard_refln.hkl 690s Found explicit loop category alias: d for diffrn_standard_refln 690s Target id: _refln.phase_calc 690s Target id: _space_group.crystal_system 690s Target id: _model_site.fract_xyz 690s Found explicit loop category alias: m for model_site 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_site 690s Target id: _refln.a_calc 690s Target id: _atom_sites_cartn_transform.mat_31 690s Target id: _atom_sites_cartn_transform.mat_11 690s Target id: _model_site.radius_bond 690s Found explicit loop category alias: m for model_site 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_type 690s Target id: _diffrn_refln.hkl 690s Found explicit loop category alias: a for diffrn_refln 690s Target id: _space_group_symop.id 690s Target id: _cell.reciprocal_angle_beta 690s Found explicit loop category alias: c for cell 690s Target id: _refine_diff.density_rms 690s Target id: _cell.volume 690s Found explicit loop category alias: c for cell 690s Target id: _atom_sites_fract_transform.vector 690s Found explicit loop category alias: t for atom_sites_fract_transform 690s Target id: _refine_diff.density_max 690s Target id: _refln.f_meas_su 690s Target id: _refln.f_squared_calc 690s Target id: _cell.atomic_mass 690s Target id: _diffrn_reflns.limit_max 690s Found explicit loop category alias: t for diffrn_reflns 690s Target id: _refln.sin_theta_over_lambda 690s Found explicit loop category alias: r for refln 690s Target id: _atom_site_aniso.type_symbol 690s Target id: _model_site.adp_eigen_system 690s Target id: _space_group_symop.r 690s Target id: _cell.reciprocal_length_c 690s Target id: _space_group.multiplicity 690s Target id: _exptl_crystal.colour 690s Target id: _diffrn_reflns.limit_min 690s Found explicit loop category alias: t for diffrn_reflns 690s Target id: _atom_site_aniso.matrix_b 690s Found explicit loop category alias: a for atom_site_aniso 690s Target id: _atom_site.site_symmetry_multiplicity 690s Found explicit loop category alias: a for atom_site 690s Target id: _atom_sites_cartn_transform.mat_13 690s Target id: _refine_ls.r_factor_all 690s Target id: _space_group_symop.t 690s Target id: _reflns.limit_min 690s Found explicit loop category alias: t for reflns 690s Target id: atom_type 690s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 690s typelist = list() 690s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 690s print('names in cat = %s' % repr(__pyallitems)) 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('names in cat -> %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_atom_site.label'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range1 = range(len(ciffile[__pycitems[0]])) 690s for __pi1 in __loop_range1: 690s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 690s if type not in typelist: 690s typelist = drel_runtime.aug_append(typelist,type) 690s 690s 690s 690s for type in copy(typelist): 690s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 690s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 690s 690s 690s 690s Target id: _cell.reciprocal_vector_b 690s Found explicit loop category alias: c for cell 690s Target id: _atom_sites_cartn_transform.mat_23 690s Target id: _refln.b_calc 690s Target id: _atom_sites_cartn_transform.mat_22 690s Target id: _reflns_shell.d_res_limits 690s Found explicit loop category alias: s for reflns_shell 690s Target id: _model_site.type_symbol 690s Target id: _cell.convert_uiso_to_uij 690s Found explicit loop category alias: c for cell 690s Target id: _atom_site.cartn_xyz 690s Found explicit loop category alias: a for atom_site 690s Target id: _atom_sites_cartn_transform.mat_21 690s Target id: _cell.reciprocal_metric_tensor 690s Found explicit loop category alias: c for cell 690s Target id: _refine_diff.density_min 690s Target id: _cell.reciprocal_angle_alpha 690s Found explicit loop category alias: c for cell 690s Target id: _exptl_crystal.f_000 690s Target id: _atom_sites_cartn_transform.matrix 690s Target id: _refln.f_meas 690s Target id: _refln.intensity_calc 690s Target id: _atom_type.radius_contact 690s Target id: _geom_hbond.distance_dh 690s Found explicit loop category alias: g for geom_hbond 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_site 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_site 690s Target id: _space_group_symop.rt 690s Target id: _display_colour.rgb 690s Found explicit loop category alias: c for display_colour 690s Target id: model_site 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_type 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_type 690s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 690s atomlist = list() 690s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 690s print('names in cat = %s' % repr(__pyallitems)) 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('names in cat -> %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_atom_site.label'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range1 = range(len(ciffile[__pycitems[0]])) 690s for __pi1 in __loop_range1: 690s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 690s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 690s 690s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 690s 690s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 690s 690s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 690s 690s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 690s 690s 690s molelist = list() 690s dmin = ciffile['_geom.bond_distance_min'] 690s m = 0 690s n = 0 690s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 690s if m1!=0: 690s continue 690s 690s m = drel_runtime.aug_add(m,1) 690s 690s n = drel_runtime.aug_add(n,1) 690s 690s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 690s 690s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 690s 690s while True: 690s connect = "no" 690s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 690s if m2!=m: 690s continue 690s 690s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 690s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 690s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 690s print('names in cat = %s' % repr(__pyallitems)) 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('names in cat -> %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_space_group_symop.id'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range2 = range(len(ciffile[__pycitems[0]])) 690s for ns in __loop_range2: 690s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 690s bxyz,tran = Closest( axyz,a2,ciffile) 690s 690s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 690s 690s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 690s 690s if d>dmin and d %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_model_site.label'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range1 = range(len(ciffile[__pycitems[0]])) 690s for __pi1 in __loop_range1: 690s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 690s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 690s 690s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 690s print('names in cat = %s' % repr(__pyallitems)) 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('names in cat -> %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_model_site.label'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range2 = range(len(ciffile[__pycitems[0]])) 690s for __pi2 in __loop_range2: 690s if ciffile["_model_site.symop"][__pi2]!='1_555': 690s continue 690s 690s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 690s 690s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 690s 690s label = ciffile["_model_site.label"][__pi2] 690s 690s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 690s print('names in cat = %s' % repr(__pyallitems)) 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('names in cat -> %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_space_group_symop.id'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range3 = range(len(ciffile[__pycitems[0]])) 690s for ns in __loop_range3: 690s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 690s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 690s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 690s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 690s tran = list( StarList([i,j,k])) 690s bxyz = drel_runtime.drel_add(axyz,tran) 690s 690s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 690s 690s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 690s 690s if dradc: 690s continue 690s 690s 690s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 690s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 690s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 690s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 690s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 690s 690s 690s 690s 690s 690s 690s 690s 690s 690s 690s 690s 690s Target id: _atom_type.key 690s Target id: _atom_sites_cartn_transform.mat_32 690s Target id: _atom_type_scat.hi_ang_fox_coeffs 690s Found explicit loop category alias: t for atom_type_scat 690s Target id: geom_bond 690s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 690s dmin = ciffile['_geom.bond_distance_min'] 690s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 690s print('names in cat = %s' % repr(__pyallitems)) 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('names in cat -> %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_model_site.label'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range1 = range(len(ciffile[__pycitems[0]])) 690s for i in __loop_range1: 690s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 690s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 690s print('names in cat = %s' % repr(__pyallitems)) 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('names in cat -> %s' % repr(__pycitems)) 690s if len(__pycitems)==0: 690s __pydummy = ciffile['_model_site.label'] 690s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 690s print('After category creation, names in cat ->' + repr(__pycitems)) 690s 690s __loop_range2 = range(len(ciffile[__pycitems[0]])) 690s for j in __loop_range2: 690s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 690s continue 690s 690s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 690s 690s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 690s continue 690s 690s 690s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 690s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 690s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 690s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 690s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 690s 690s 690s 690s 690s 690s 690s Target id: _atom_sites_fract_transform.matrix 690s Found explicit loop category alias: a for atom_sites_fract_transform 690s Target id: _exptl_crystal_face.hkl 690s Found explicit loop category alias: f for exptl_crystal_face 690s Target id: _atom_sites_cartn_transform.mat_33 690s Target id: _cell.reciprocal_angle_gamma 690s Found explicit loop category alias: c for cell 690s Target id: _diffrn_orient_matrix.ubij 690s Found explicit loop category alias: o for diffrn_orient_matrix 690s Target id: _cell.reciprocal_vector_c 690s Found explicit loop category alias: c for cell 690s Target id: _diffrn_orient_refln.hkl 690s Found explicit loop category alias: a for diffrn_orient_refln 690s Target id: _atom_type_scat.dispersion_imag 690s Found explicit loop category alias: q for atom_type_scat 690s Target id: _atom_site.type_symbol 690s Target id: _model_site.radius_contact 690s Found explicit loop category alias: m for model_site 690s Found category used as item tag: subscribing 690s Set sub_subject to atom_type 690s Target id: _cell.reciprocal_vector_a 690s Found explicit loop category alias: c for cell 690s Target id: _exptl_crystal.density_diffrn 690s Target id: _cell.reciprocal_length_a 690s Target id: _diffrn_reflns_transf_matrix.tij 690s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 690s Target id: _atom_type.number_in_cell 690s Found explicit loop category alias: t for atom_type 690s Target id: _cell.vector_a 690s Target id: _refln.f_squared_meas 690s Target id: _cell.reciprocal_length_b 690s Target id: _model_site.adp_matrix_beta 690s Found explicit loop category alias: m for model_site 690s Set sub_subject to atom_site 690s Set sub_subject to space_group_symop 690s Target id: _atom_site.fract_xyz 690s Found explicit loop category alias: a for atom_site 690s Target id: _atom_type_scat.cromer_mann_coeffs 690s Found explicit loop category alias: t for atom_type_scat 690s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 690s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 690s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 690s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 690s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 690s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 690s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 690s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 690s def Symop (n,t,ciffile): 690s d = drel_runtime.drel_add(t,5) 690s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 690s 690s 690s return Symop 690s 690s Set sub_subject to space_group_symop 690s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 690s def SymEquiv (c,x,ciffile): 690s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 690s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 690s 690s 690s return SymEquiv 690s 690s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 690s def SymLat (s,ciffile): 690s if s[0]==' ': 690s v = StarList([5,5,5]) 690s 690s else: 690s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 690s 690s SymLat = numpy.subtract(v,5) 690s 690s 690s return SymLat 690s 690s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 690s def AtomType (s,ciffile): 690s m = len( s) 690s n = 1 690s 690s if m>1 and s[1] not in '0123456789': 690s n = 2 690s 690s 690s if m>2 and s[2] in '+-': 690s n = 3 690s 690s 690s if m>3 and s[3] in '+-': 690s n = 4 690s 690s 690s AtomType = s[0:n] 690s 690s 690s return AtomType 690s 690s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 690s def SymKey (s,ciffile): 690s if s=='.': 690s n = 1 690s 690s else: 690s n = int( s[0]) 690s 690s SymKey = n 690s 690s 690s return SymKey 690s 690s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 691s def SeitzFromJones (j,ciffile): 691s joneschrs = "123456xyz/,+- " 691s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 691s 691s axis = 0 691s 691s sign = 1 691s 691s inum = 0 691s 691s for i in range(0,numpy.subtract(len( j),1)+1,1): 691s c = j[i] 691s if c not in joneschrs: 691s print( 'illegal char in symmetry xyz') 691s 691s 691s if c==' ': 691s continue 691s 691s 691s if c==',': 691s axis = drel_runtime.aug_add(axis,1) 691s inum = 0 691s 691s sign = 1 691s 691s 691s elif c=='+': 691s sign = drel_runtime.drel_dot(+1,1) 691s 691s elif c=='-': 691s sign = drel_runtime.drel_dot(-1,1) 691s 691s elif c=='x': 691s s[axis,0] = sign 691s 691s elif c=='y': 691s s[axis,1] = sign 691s 691s elif c=='z': 691s s[axis,2] = sign 691s 691s else: 691s if inum==0: 691s m = int( c) 691s 691s if inum==1 and c!='/': 691s print( 'illegal num in symmetry xyz') 691s 691s 691s if inum==2: 691s n = int( c) 691s if n==5: 691s print( 'illegal translation in symmetry xyz') 691s 691s 691s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 691s 691s sign = 1 691s 691s 691s 691s inum = drel_runtime.aug_add(inum,1) 691s 691s 691s 691s 691s 691s SeitzFromJones = s 691s 691s 691s return SeitzFromJones 691s 691s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 691s def Closest (v,w,ciffile): 691s d = numpy.subtract(v,w) 691s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 691s 691s Closest = list( [drel_runtime.drel_add(v,t),t]) 691s 691s 691s return Closest 691s 691s demo_dic0.1.1 is a DDLm dictionary 691s Import mode All applied to following frames 691s [] 691s Loopable cats:['diffrn_scan_frame', 'array_structure_list_section', 'goniometer_axis', 'diffrn_scan', 'diffrn_detector_element', 'array_data', 'scan_array_data', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_frame_axis', 'diffrn_scan_simple_frames', 'axis', 'detector_axis', 'array_element_size', 'diffrn_detector', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'full_frame', 'diffrn_measurement', 'diffrn_radiation', 'array_structure_list', 'diffrn_refln', 'array_structure', 'diffrn_scan_simple', 'simple_data_axis', 'array_intensities', 'diffrn_data_frame'] 691s Expansion list:{} 691s Expansion cat/obj values: {} 691s Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 691s Doing full dictionary initialisation 691s Target id: _axis.key 691s Target id: diffrn_scan_frame 691s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 691s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 691s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 691s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 691s 691s 691s 691s Target id: array_data 691s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 691s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id'} 691s print('names in cat = %s' % repr(__pyallitems)) 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('names in cat -> %s' % repr(__pycitems)) 691s if len(__pycitems)==0: 691s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('After category creation, names in cat ->' + repr(__pycitems)) 691s 691s __loop_range2 = range(len(ciffile[__pycitems[0]])) 691s for __pi2 in __loop_range2: 691s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 691s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 691s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 691s 691s 691s 691s 691s Target id: _diffrn_scan_simple_frames.id 691s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 691s Target id: _diffrn_detector.number_of_elements 691s Found explicit loop category alias: dd for diffrn_detector 691s Target id: scan_array_data 691s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 691s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 691s print('names in cat = %s' % repr(__pyallitems)) 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('names in cat -> %s' % repr(__pycitems)) 691s if len(__pycitems)==0: 691s __pydummy = ciffile['_'] 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('After category creation, names in cat ->' + repr(__pycitems)) 691s 691s __loop_range1 = range(len(ciffile[__pycitems[0]])) 691s for __pi1 in __loop_range1: 691s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 691s 691s 691s 691s Target id: _diffrn_data_frame.key 691s Found explicit loop category alias: ddf for diffrn_data_frame 691s Target id: _diffrn_data_frame.detector_element_key 691s Target id: _scan_array_data.array_data 691s Found explicit loop category alias: sad for scan_array_data 691s Set sub_subject to diffrn_scan 691s Set sub_subject to diffrn_scan_frame 691s Set sub_subject to full_frame 691s Set sub_subject to array_data 691s Target id: _array_structure_list_axis.id 691s Target id: _diffrn_detector_monolithic_element.key 691s Target id: _diffrn_detector_element.key 691s Target id: _full_frame.id 691s Target id: diffrn_scan_simple_frames 691s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 691s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 691s print('names in cat = %s' % repr(__pyallitems)) 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('names in cat -> %s' % repr(__pycitems)) 691s if len(__pycitems)==0: 691s __pydummy = ciffile['_scan_array_data.scan_id'] 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('After category creation, names in cat ->' + repr(__pycitems)) 691s 691s __loop_range1 = range(len(ciffile[__pycitems[0]])) 691s for __pi1 in __loop_range1: 691s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 691s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 691s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 691s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 691s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 691s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 691s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 691s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 691s 691s 691s 691s 691s Target id: _array_structure_list.id 691s Target id: _axis.vector[2] 691s Target id: _axis.vector[3] 691s Target id: _diffrn_scan_axis.key 691s Target id: simple_array_axis 691s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 691s seen_sets = list() 691s seen_axes = list() 691s coupled_sets = list() 691s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 691s print('names in cat = %s' % repr(__pyallitems)) 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('names in cat -> %s' % repr(__pycitems)) 691s if len(__pycitems)==0: 691s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('After category creation, names in cat ->' + repr(__pycitems)) 691s 691s __loop_range1 = range(len(ciffile[__pycitems[0]])) 691s for __pi1 in __loop_range1: 691s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 691s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 691s 691s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 691s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 691s 691s else: 691s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 691s 691s 691s 691s coupled_axes = list() 691s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 691s print('names in cat = %s' % repr(__pyallitems)) 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('names in cat -> %s' % repr(__pycitems)) 691s if len(__pycitems)==0: 691s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('After category creation, names in cat ->' + repr(__pycitems)) 691s 691s __loop_range2 = range(len(ciffile[__pycitems[0]])) 691s for __pi2 in __loop_range2: 691s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 691s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 691s 691s 691s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.type', '_axis.system', '_axis.offset_convention2', '_axis.equipment_component', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.offset', '_axis.vector', '_axis.id', '_axis.equipment'} 691s print('names in cat = %s' % repr(__pyallitems)) 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('names in cat -> %s' % repr(__pycitems)) 691s if len(__pycitems)==0: 691s __pydummy = ciffile['_axis.id'] 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('After category creation, names in cat ->' + repr(__pycitems)) 691s 691s __loop_range2 = range(len(ciffile[__pycitems[0]])) 691s for __pi2 in __loop_range2: 691s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 691s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 691s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 691s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 691s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 691s 691s 691s 691s 691s Target id: _full_frame.frame_id 691s Target id: _full_frame.scan_id 691s Target id: _axis.vector 691s Target id: _diffrn_scan.number_of_scanned_axes 691s Found explicit loop category alias: ds for diffrn_scan 691s Target id: _simple_array_axis.vector_convention2 691s Found explicit loop category alias: saa for simple_array_axis 691s Target id: _diffrn_scan.frame_id_start 691s Found explicit loop category alias: ds for diffrn_scan 691s Target id: _axis.offset 691s Target id: _diffrn_scan_simple.axis_id 691s Found explicit loop category alias: dss for diffrn_scan_simple 691s Target id: _axis.vector[1] 691s Target id: _axis.offset_convention2 691s Target id: _simple_array_axis.offset_convention2 691s Found explicit loop category alias: saa for simple_array_axis 691s Target id: _diffrn_scan.number_of_detectors 691s Target id: simple_data_axis 691s Set sub_subject to diffrn_scan 691s Set sub_subject to full_frame 691s Set sub_subject to diffrn_scan_simple 691s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 691s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 691s print('names in cat = %s' % repr(__pyallitems)) 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('names in cat -> %s' % repr(__pycitems)) 691s if len(__pycitems)==0: 691s __pydummy = ciffile['_scan_array_data.scan_id'] 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('After category creation, names in cat ->' + repr(__pycitems)) 691s 691s __loop_range1 = range(len(ciffile[__pycitems[0]])) 691s for __pi1 in __loop_range1: 691s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 691s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 691s 691s frame_key = StarList([scan_id,one_frame_id]) 691s 691s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 691s 691s maxprec = 0 691s 691s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 691s print('names in cat = %s' % repr(__pyallitems)) 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('names in cat -> %s' % repr(__pycitems)) 691s if len(__pycitems)==0: 691s __pydummy = ciffile['_array_structure_list.array_id'] 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('After category creation, names in cat ->' + repr(__pycitems)) 691s 691s __loop_range2 = range(len(ciffile[__pycitems[0]])) 691s for __pi2 in __loop_range2: 691s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 691s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 691s precedence = ciffile["_array_structure_list.precedence"][__pi2] 691s 691s maxprec = max( StarList([maxprec,precedence])) 691s 691s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 691s print('names in cat = %s' % repr(__pyallitems)) 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('names in cat -> %s' % repr(__pycitems)) 691s if len(__pycitems)==0: 691s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 691s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 691s print('After category creation, names in cat ->' + repr(__pycitems)) 691s 691s __loop_range3 = range(len(ciffile[__pycitems[0]])) 691s for __pi3 in __loop_range3: 691s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 691s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 691s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 691s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 691s 691s 691s 691s 691s 691s 691s 691s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 691s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 691s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 691s 691s 691s 691s 691s Target id: _diffrn_scan_frame.key 691s Target id: _axis.vector_convention2 691s All recursive calls will set allow_defaults to False 691s Recursion watch: call stack: ['_diffrn_detector.id'] 691s Aliases for _diffrn_detector.id: [] 691s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 691s Source dataname set: {'id'} 691s Target dataname set: {'layer_thickness', 'diffrn_id', 'id', 'gain_setting', 'description', 'make', 'number_of_axes', 'number_of_elements'} 691s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 691s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 691s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 691s Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 691s Adding _diffrn_detector.id, found pre-existing names: [] 691s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 691s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 691s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 693s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id']} 693s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 693s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 693s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 693s Turning [1] into string 693s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_detector.id', '_diffrn_detector.number_of_elements']} 693s Fixing item order for [] 693s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 693s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 693s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 693s Turning [1] into string 693s q,r = ['ADSCQ210-SN457'] , [1] 693s CIF_CORE3.0.06 is a DDLm dictionary 693s Import mode All applied to following frames 694s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 694s COM_VAL1.4.05 is a DDLm dictionary 694s Import mode All applied to following frames 694s [] 694s Loopable cats:[] 694s Expansion list:{} 694s Expansion cat/obj values: {} 694s Keys for categories{} 694s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 694s TEMPL_ATTR1.4.08 is a DDLm dictionary 694s Import mode All applied to following frames 694s [] 694s Loopable cats:[] 694s Expansion list:{} 694s Expansion cat/obj values: {} 694s Keys for categories{} 694s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 694s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 694s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 694s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 694s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 694s Doing full dictionary initialisation 694s Target id: _cell.reciprocal_orthogonal_matrix 694s Target id: _refln.f_complex 694s Found explicit loop category alias: r for refln 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_type_scat 694s Target id: _refln.b_meas 694s Target id: _atom_sites_cartn_transform.mat_12 694s Target id: _geom_hbond.angle_dha 694s Found explicit loop category alias: a for geom_hbond 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_site 694s Target id: _refln.d_spacing 694s Target id: geom_torsion 694s Syntax error at position 1410, line 129939 token =, value = 694s Surrounding text: .atom_site_label_1 = m1.label 694s .atom_site_label_2 *= m2.label 694s .atom_site_label_3 = m3.label 694s 694s Syntax error in method for geom_torsion; leaving as is 694s ("", 'SyntaxError()') 694s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 694s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 694s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 694s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 694s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 694s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 694s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 694s tok = call_errorfunc(self.errorfunc, errtoken, self) 694s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 694s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 694s r = errorfunc(token) 694s ^^^^^^^^^^^^^^^^ 694s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 694s raise SyntaxError 694s None 694s Target id: geom_angle 694s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 694s dmin = ciffile['_geom.bond_distance_min'] 694s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 694s print('names in cat = %s' % repr(__pyallitems)) 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('names in cat -> %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_model_site.label'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range1 = range(len(ciffile[__pycitems[0]])) 694s for i in __loop_range1: 694s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 694s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 694s print('names in cat = %s' % repr(__pyallitems)) 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('names in cat -> %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_model_site.label'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range2 = range(len(ciffile[__pycitems[0]])) 694s for j in __loop_range2: 694s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 694s continue 694s 694s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 694s 694s d1 = numpy.linalg.norm( v1) 694s 694s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 694s continue 694s 694s 694s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 694s 694s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 694s print('names in cat = %s' % repr(__pyallitems)) 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('names in cat -> %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_model_site.label'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range3 = range(len(ciffile[__pycitems[0]])) 694s __loop_range3 = [a for a in __loop_range3 if a > j] 694s for k in __loop_range3: 694s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 694s continue 694s 694s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 694s 694s d2 = numpy.linalg.norm( v2) 694s 694s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 694s continue 694s 694s 694s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 694s 694s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 694s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 694s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 694s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 694s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 694s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 694s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 694s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 694s 694s 694s 694s 694s 694s 694s 694s 694s Target id: _cell.convert_uij_to_betaij 694s Found explicit loop category alias: c for cell 694s Target id: _cell.orthogonal_matrix 694s Found explicit loop category alias: c for cell 694s Target id: _refln.form_factor_table 694s Found explicit loop category alias: r for refln 694s Target id: _geom_contact.distance 694s Found explicit loop category alias: c for geom_contact 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_site 694s Target id: _cell.vector_b 694s Target id: _geom_bond.distance 694s Found explicit loop category alias: b for geom_bond 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_site 694s Target id: _refln.a_meas 694s Target id: _cell.metric_tensor 694s Found explicit loop category alias: c for cell 694s Target id: _atom_type_scat.dispersion_real 694s Found explicit loop category alias: q for atom_type_scat 694s Target id: _refln.f_squared_meas_su 694s Target id: _cell.vector_c 694s Target id: _cell_measurement_refln.hkl 694s Found explicit loop category alias: c for cell_measurement_refln 694s Target id: _atom_sites_cartn_transform.vector 694s Target id: _refln.hkl 694s Found explicit loop category alias: r for refln 694s Target id: _diffrn_standard_refln.hkl 694s Found explicit loop category alias: d for diffrn_standard_refln 694s Target id: _refln.phase_calc 694s Target id: _space_group.crystal_system 694s Target id: _model_site.fract_xyz 694s Found explicit loop category alias: m for model_site 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_site 694s Target id: _refln.a_calc 694s Target id: _atom_sites_cartn_transform.mat_31 694s Target id: _atom_sites_cartn_transform.mat_11 694s Target id: _model_site.radius_bond 694s Found explicit loop category alias: m for model_site 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_type 694s Target id: _diffrn_refln.hkl 694s Found explicit loop category alias: a for diffrn_refln 694s Target id: _space_group_symop.id 694s Target id: _cell.reciprocal_angle_beta 694s Found explicit loop category alias: c for cell 694s Target id: _refine_diff.density_rms 694s Target id: _cell.volume 694s Found explicit loop category alias: c for cell 694s Target id: _atom_sites_fract_transform.vector 694s Found explicit loop category alias: t for atom_sites_fract_transform 694s Target id: _refine_diff.density_max 694s Target id: _refln.f_meas_su 694s Target id: _refln.f_squared_calc 694s Target id: _cell.atomic_mass 694s Target id: _diffrn_reflns.limit_max 694s Found explicit loop category alias: t for diffrn_reflns 694s Target id: _refln.sin_theta_over_lambda 694s Found explicit loop category alias: r for refln 694s Target id: _atom_site_aniso.type_symbol 694s Target id: _model_site.adp_eigen_system 694s Target id: _space_group_symop.r 694s Target id: _cell.reciprocal_length_c 694s Target id: _space_group.multiplicity 694s Target id: _exptl_crystal.colour 694s Target id: _diffrn_reflns.limit_min 694s Found explicit loop category alias: t for diffrn_reflns 694s Target id: _atom_site_aniso.matrix_b 694s Found explicit loop category alias: a for atom_site_aniso 694s Target id: _atom_site.site_symmetry_multiplicity 694s Found explicit loop category alias: a for atom_site 694s Target id: _atom_sites_cartn_transform.mat_13 694s Target id: _refine_ls.r_factor_all 694s Target id: _space_group_symop.t 694s Target id: _reflns.limit_min 694s Found explicit loop category alias: t for reflns 694s Target id: atom_type 694s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 694s typelist = list() 694s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 694s print('names in cat = %s' % repr(__pyallitems)) 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('names in cat -> %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_atom_site.label'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range1 = range(len(ciffile[__pycitems[0]])) 694s for __pi1 in __loop_range1: 694s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 694s if type not in typelist: 694s typelist = drel_runtime.aug_append(typelist,type) 694s 694s 694s 694s for type in copy(typelist): 694s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 694s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 694s 694s 694s 694s Target id: _cell.reciprocal_vector_b 694s Found explicit loop category alias: c for cell 694s Target id: _atom_sites_cartn_transform.mat_23 694s Target id: _refln.b_calc 694s Target id: _atom_sites_cartn_transform.mat_22 694s Target id: _reflns_shell.d_res_limits 694s Found explicit loop category alias: s for reflns_shell 694s Target id: _model_site.type_symbol 694s Target id: _cell.convert_uiso_to_uij 694s Found explicit loop category alias: c for cell 694s Target id: _atom_site.cartn_xyz 694s Found explicit loop category alias: a for atom_site 694s Target id: _atom_sites_cartn_transform.mat_21 694s Target id: _cell.reciprocal_metric_tensor 694s Found explicit loop category alias: c for cell 694s Target id: _refine_diff.density_min 694s Target id: _cell.reciprocal_angle_alpha 694s Found explicit loop category alias: c for cell 694s Target id: _exptl_crystal.f_000 694s Target id: _atom_sites_cartn_transform.matrix 694s Target id: _refln.f_meas 694s Target id: _refln.intensity_calc 694s Target id: _atom_type.radius_contact 694s Target id: _geom_hbond.distance_dh 694s Found explicit loop category alias: g for geom_hbond 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_site 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_site 694s Target id: _space_group_symop.rt 694s Target id: _display_colour.rgb 694s Found explicit loop category alias: c for display_colour 694s Target id: model_site 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_type 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_type 694s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 694s atomlist = list() 694s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 694s print('names in cat = %s' % repr(__pyallitems)) 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('names in cat -> %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_atom_site.label'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range1 = range(len(ciffile[__pycitems[0]])) 694s for __pi1 in __loop_range1: 694s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 694s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 694s 694s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 694s 694s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 694s 694s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 694s 694s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 694s 694s 694s molelist = list() 694s dmin = ciffile['_geom.bond_distance_min'] 694s m = 0 694s n = 0 694s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 694s if m1!=0: 694s continue 694s 694s m = drel_runtime.aug_add(m,1) 694s 694s n = drel_runtime.aug_add(n,1) 694s 694s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 694s 694s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 694s 694s while True: 694s connect = "no" 694s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 694s if m2!=m: 694s continue 694s 694s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 694s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 694s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 694s print('names in cat = %s' % repr(__pyallitems)) 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('names in cat -> %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_space_group_symop.id'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range2 = range(len(ciffile[__pycitems[0]])) 694s for ns in __loop_range2: 694s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 694s bxyz,tran = Closest( axyz,a2,ciffile) 694s 694s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 694s 694s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 694s 694s if d>dmin and d %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_model_site.label'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range1 = range(len(ciffile[__pycitems[0]])) 694s for __pi1 in __loop_range1: 694s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 694s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 694s 694s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 694s print('names in cat = %s' % repr(__pyallitems)) 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('names in cat -> %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_model_site.label'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range2 = range(len(ciffile[__pycitems[0]])) 694s for __pi2 in __loop_range2: 694s if ciffile["_model_site.symop"][__pi2]!='1_555': 694s continue 694s 694s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 694s 694s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 694s 694s label = ciffile["_model_site.label"][__pi2] 694s 694s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 694s print('names in cat = %s' % repr(__pyallitems)) 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('names in cat -> %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_space_group_symop.id'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range3 = range(len(ciffile[__pycitems[0]])) 694s for ns in __loop_range3: 694s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 694s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 694s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 694s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 694s tran = list( StarList([i,j,k])) 694s bxyz = drel_runtime.drel_add(axyz,tran) 694s 694s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 694s 694s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 694s 694s if dradc: 694s continue 694s 694s 694s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 694s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 694s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 694s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 694s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 694s 694s 694s 694s 694s 694s 694s 694s 694s 694s 694s 694s 694s Target id: _atom_type.key 694s Target id: _atom_sites_cartn_transform.mat_32 694s Target id: _atom_type_scat.hi_ang_fox_coeffs 694s Found explicit loop category alias: t for atom_type_scat 694s Target id: geom_bond 694s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 694s dmin = ciffile['_geom.bond_distance_min'] 694s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 694s print('names in cat = %s' % repr(__pyallitems)) 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('names in cat -> %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_model_site.label'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range1 = range(len(ciffile[__pycitems[0]])) 694s for i in __loop_range1: 694s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 694s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 694s print('names in cat = %s' % repr(__pyallitems)) 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('names in cat -> %s' % repr(__pycitems)) 694s if len(__pycitems)==0: 694s __pydummy = ciffile['_model_site.label'] 694s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 694s print('After category creation, names in cat ->' + repr(__pycitems)) 694s 694s __loop_range2 = range(len(ciffile[__pycitems[0]])) 694s for j in __loop_range2: 694s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 694s continue 694s 694s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 694s 694s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 694s continue 694s 694s 694s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 694s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 694s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 694s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 694s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 694s 694s 694s 694s 694s 694s 694s Target id: _atom_sites_fract_transform.matrix 694s Found explicit loop category alias: a for atom_sites_fract_transform 694s Target id: _exptl_crystal_face.hkl 694s Found explicit loop category alias: f for exptl_crystal_face 694s Target id: _atom_sites_cartn_transform.mat_33 694s Target id: _cell.reciprocal_angle_gamma 694s Found explicit loop category alias: c for cell 694s Target id: _diffrn_orient_matrix.ubij 694s Found explicit loop category alias: o for diffrn_orient_matrix 694s Target id: _cell.reciprocal_vector_c 694s Found explicit loop category alias: c for cell 694s Target id: _diffrn_orient_refln.hkl 694s Found explicit loop category alias: a for diffrn_orient_refln 694s Target id: _atom_type_scat.dispersion_imag 694s Found explicit loop category alias: q for atom_type_scat 694s Target id: _atom_site.type_symbol 694s Target id: _model_site.radius_contact 694s Found explicit loop category alias: m for model_site 694s Found category used as item tag: subscribing 694s Set sub_subject to atom_type 694s Target id: _cell.reciprocal_vector_a 694s Found explicit loop category alias: c for cell 694s Target id: _exptl_crystal.density_diffrn 694s Target id: _cell.reciprocal_length_a 694s Target id: _diffrn_reflns_transf_matrix.tij 694s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 694s Target id: _atom_type.number_in_cell 694s Found explicit loop category alias: t for atom_type 694s Target id: _cell.vector_a 694s Target id: _refln.f_squared_meas 694s Target id: _cell.reciprocal_length_b 694s Target id: _model_site.adp_matrix_beta 694s Found explicit loop category alias: m for model_site 694s Set sub_subject to atom_site 694s Set sub_subject to space_group_symop 694s Target id: _atom_site.fract_xyz 694s Found explicit loop category alias: a for atom_site 694s Target id: _atom_type_scat.cromer_mann_coeffs 694s Found explicit loop category alias: t for atom_type_scat 694s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 694s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 694s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 694s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 694s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 694s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 694s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 694s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 694s def Symop (n,t,ciffile): 694s d = drel_runtime.drel_add(t,5) 694s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 694s 694s 694s return Symop 694s 694s Set sub_subject to space_group_symop 694s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 694s def SymEquiv (c,x,ciffile): 694s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 694s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 694s 694s 694s return SymEquiv 694s 694s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 694s def SymLat (s,ciffile): 694s if s[0]==' ': 694s v = StarList([5,5,5]) 694s 694s else: 694s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 694s 694s SymLat = numpy.subtract(v,5) 694s 694s 694s return SymLat 694s 694s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 694s def AtomType (s,ciffile): 694s m = len( s) 694s n = 1 694s 694s if m>1 and s[1] not in '0123456789': 694s n = 2 694s 694s 694s if m>2 and s[2] in '+-': 694s n = 3 694s 694s 694s if m>3 and s[3] in '+-': 694s n = 4 694s 694s 694s AtomType = s[0:n] 694s 694s 694s return AtomType 694s 694s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 694s def SymKey (s,ciffile): 694s if s=='.': 694s n = 1 694s 694s else: 694s n = int( s[0]) 694s 694s SymKey = n 694s 694s 694s return SymKey 694s 694s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 695s def SeitzFromJones (j,ciffile): 695s joneschrs = "123456xyz/,+- " 695s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 695s 695s axis = 0 695s 695s sign = 1 695s 695s inum = 0 695s 695s for i in range(0,numpy.subtract(len( j),1)+1,1): 695s c = j[i] 695s if c not in joneschrs: 695s print( 'illegal char in symmetry xyz') 695s 695s 695s if c==' ': 695s continue 695s 695s 695s if c==',': 695s axis = drel_runtime.aug_add(axis,1) 695s inum = 0 695s 695s sign = 1 695s 695s 695s elif c=='+': 695s sign = drel_runtime.drel_dot(+1,1) 695s 695s elif c=='-': 695s sign = drel_runtime.drel_dot(-1,1) 695s 695s elif c=='x': 695s s[axis,0] = sign 695s 695s elif c=='y': 695s s[axis,1] = sign 695s 695s elif c=='z': 695s s[axis,2] = sign 695s 695s else: 695s if inum==0: 695s m = int( c) 695s 695s if inum==1 and c!='/': 695s print( 'illegal num in symmetry xyz') 695s 695s 695s if inum==2: 695s n = int( c) 695s if n==5: 695s print( 'illegal translation in symmetry xyz') 695s 695s 695s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 695s 695s sign = 1 695s 695s 695s 695s inum = drel_runtime.aug_add(inum,1) 695s 695s 695s 695s 695s 695s SeitzFromJones = s 695s 695s 695s return SeitzFromJones 695s 695s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 695s def Closest (v,w,ciffile): 695s d = numpy.subtract(v,w) 695s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 695s 695s Closest = list( [drel_runtime.drel_add(v,t),t]) 695s 695s 695s return Closest 695s 695s demo_dic0.1.1 is a DDLm dictionary 695s Import mode All applied to following frames 695s [] 695s Loopable cats:['diffrn_scan_frame', 'array_structure_list_section', 'goniometer_axis', 'diffrn_scan', 'diffrn_detector_element', 'array_data', 'scan_array_data', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_frame_axis', 'diffrn_scan_simple_frames', 'axis', 'detector_axis', 'array_element_size', 'diffrn_detector', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'full_frame', 'diffrn_measurement', 'diffrn_radiation', 'array_structure_list', 'diffrn_refln', 'array_structure', 'diffrn_scan_simple', 'simple_data_axis', 'array_intensities', 'diffrn_data_frame'] 695s Expansion list:{} 695s Expansion cat/obj values: {} 695s Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 695s Doing full dictionary initialisation 695s Target id: _axis.key 695s Target id: diffrn_scan_frame 695s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 695s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 695s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 695s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 695s 695s 695s 695s Target id: array_data 695s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 695s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id'} 695s print('names in cat = %s' % repr(__pyallitems)) 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('names in cat -> %s' % repr(__pycitems)) 695s if len(__pycitems)==0: 695s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('After category creation, names in cat ->' + repr(__pycitems)) 695s 695s __loop_range2 = range(len(ciffile[__pycitems[0]])) 695s for __pi2 in __loop_range2: 695s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 695s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 695s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 695s 695s 695s 695s 695s Target id: _diffrn_scan_simple_frames.id 695s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 695s Target id: _diffrn_detector.number_of_elements 695s Found explicit loop category alias: dd for diffrn_detector 695s Target id: scan_array_data 695s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 695s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 695s print('names in cat = %s' % repr(__pyallitems)) 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('names in cat -> %s' % repr(__pycitems)) 695s if len(__pycitems)==0: 695s __pydummy = ciffile['_'] 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('After category creation, names in cat ->' + repr(__pycitems)) 695s 695s __loop_range1 = range(len(ciffile[__pycitems[0]])) 695s for __pi1 in __loop_range1: 695s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 695s 695s 695s 695s Target id: _diffrn_data_frame.key 695s Found explicit loop category alias: ddf for diffrn_data_frame 695s Target id: _diffrn_data_frame.detector_element_key 695s Target id: _scan_array_data.array_data 695s Found explicit loop category alias: sad for scan_array_data 695s Set sub_subject to diffrn_scan 695s Set sub_subject to diffrn_scan_frame 695s Set sub_subject to full_frame 695s Set sub_subject to array_data 695s Target id: _array_structure_list_axis.id 695s Target id: _diffrn_detector_monolithic_element.key 695s Target id: _diffrn_detector_element.key 695s Target id: _full_frame.id 695s Target id: diffrn_scan_simple_frames 695s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 695s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 695s print('names in cat = %s' % repr(__pyallitems)) 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('names in cat -> %s' % repr(__pycitems)) 695s if len(__pycitems)==0: 695s __pydummy = ciffile['_scan_array_data.scan_id'] 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('After category creation, names in cat ->' + repr(__pycitems)) 695s 695s __loop_range1 = range(len(ciffile[__pycitems[0]])) 695s for __pi1 in __loop_range1: 695s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 695s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 695s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 695s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 695s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 695s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 695s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 695s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 695s 695s 695s 695s 695s Target id: _array_structure_list.id 695s Target id: _axis.vector[2] 695s Target id: _axis.vector[3] 695s Target id: _diffrn_scan_axis.key 695s Target id: simple_array_axis 695s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 695s seen_sets = list() 695s seen_axes = list() 695s coupled_sets = list() 695s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 695s print('names in cat = %s' % repr(__pyallitems)) 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('names in cat -> %s' % repr(__pycitems)) 695s if len(__pycitems)==0: 695s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('After category creation, names in cat ->' + repr(__pycitems)) 695s 695s __loop_range1 = range(len(ciffile[__pycitems[0]])) 695s for __pi1 in __loop_range1: 695s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 695s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 695s 695s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 695s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 695s 695s else: 695s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 695s 695s 695s 695s coupled_axes = list() 695s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 695s print('names in cat = %s' % repr(__pyallitems)) 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('names in cat -> %s' % repr(__pycitems)) 695s if len(__pycitems)==0: 695s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('After category creation, names in cat ->' + repr(__pycitems)) 695s 695s __loop_range2 = range(len(ciffile[__pycitems[0]])) 695s for __pi2 in __loop_range2: 695s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 695s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 695s 695s 695s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.type', '_axis.system', '_axis.offset_convention2', '_axis.equipment_component', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.offset', '_axis.vector', '_axis.id', '_axis.equipment'} 695s print('names in cat = %s' % repr(__pyallitems)) 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('names in cat -> %s' % repr(__pycitems)) 695s if len(__pycitems)==0: 695s __pydummy = ciffile['_axis.id'] 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('After category creation, names in cat ->' + repr(__pycitems)) 695s 695s __loop_range2 = range(len(ciffile[__pycitems[0]])) 695s for __pi2 in __loop_range2: 695s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 695s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 695s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 695s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 695s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 695s 695s 695s 695s 695s Target id: _full_frame.frame_id 695s Target id: _full_frame.scan_id 695s Target id: _axis.vector 695s Target id: _diffrn_scan.number_of_scanned_axes 695s Found explicit loop category alias: ds for diffrn_scan 695s Target id: _simple_array_axis.vector_convention2 695s Found explicit loop category alias: saa for simple_array_axis 695s Target id: _diffrn_scan.frame_id_start 695s Found explicit loop category alias: ds for diffrn_scan 695s Target id: _axis.offset 695s Target id: _diffrn_scan_simple.axis_id 695s Found explicit loop category alias: dss for diffrn_scan_simple 695s Target id: _axis.vector[1] 695s Target id: _axis.offset_convention2 695s Target id: _simple_array_axis.offset_convention2 695s Found explicit loop category alias: saa for simple_array_axis 695s Target id: _diffrn_scan.number_of_detectors 695s Target id: simple_data_axis 695s Set sub_subject to diffrn_scan 695s Set sub_subject to full_frame 695s Set sub_subject to diffrn_scan_simple 695s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 695s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 695s print('names in cat = %s' % repr(__pyallitems)) 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('names in cat -> %s' % repr(__pycitems)) 695s if len(__pycitems)==0: 695s __pydummy = ciffile['_scan_array_data.scan_id'] 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('After category creation, names in cat ->' + repr(__pycitems)) 695s 695s __loop_range1 = range(len(ciffile[__pycitems[0]])) 695s for __pi1 in __loop_range1: 695s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 695s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 695s 695s frame_key = StarList([scan_id,one_frame_id]) 695s 695s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 695s 695s maxprec = 0 695s 695s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 695s print('names in cat = %s' % repr(__pyallitems)) 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('names in cat -> %s' % repr(__pycitems)) 695s if len(__pycitems)==0: 695s __pydummy = ciffile['_array_structure_list.array_id'] 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('After category creation, names in cat ->' + repr(__pycitems)) 695s 695s __loop_range2 = range(len(ciffile[__pycitems[0]])) 695s for __pi2 in __loop_range2: 695s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 695s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 695s precedence = ciffile["_array_structure_list.precedence"][__pi2] 695s 695s maxprec = max( StarList([maxprec,precedence])) 695s 695s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 695s print('names in cat = %s' % repr(__pyallitems)) 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('names in cat -> %s' % repr(__pycitems)) 695s if len(__pycitems)==0: 695s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 695s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 695s print('After category creation, names in cat ->' + repr(__pycitems)) 695s 695s __loop_range3 = range(len(ciffile[__pycitems[0]])) 695s for __pi3 in __loop_range3: 695s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 695s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 695s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 695s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 695s 695s 695s 695s 695s 695s 695s 695s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 695s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 695s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 695s 695s 695s 695s 695s Target id: _diffrn_scan_frame.key 695s Target id: _axis.vector_convention2 695s All recursive calls will set allow_defaults to False 695s Recursion watch: call stack: ['_axis.key'] 695s Aliases for _axis.key: [] 695s **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] 695s Source dataname set: {'type', 'offset', 'vector', 'id'} 695s Target dataname set: {'offset_convention2', 'vector_1', 'offset', 'offset_3', 'rotation_axis', 'offset_1', 'type', 'key', 'vector_convention2', 'vector', 'vector_3', 'id', 'depends_on', 'equipment', 'equipment_component', 'rotation', 'vector_2', 'system', 'offset_2'} 695s Projecting through following datanames from goniometer_axis to axis{'type', 'vector', 'offset'} 695s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 695s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 695s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 695s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 695s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 695s Source dataname set: {'id', 'offset', 'type', 'vector_convention2', 'vector'} 695s Target dataname set: {'offset_convention2', 'vector_1', 'offset', 'offset_3', 'rotation_axis', 'offset_1', 'type', 'key', 'vector_convention2', 'vector', 'vector_3', 'id', 'depends_on', 'equipment', 'equipment_component', 'rotation', 'vector_2', 'system', 'offset_2'} 695s Projecting through following datanames from detector_axis to axis{'vector', 'type', 'vector_convention2', 'offset'} 695s _detector_axis.vector: is_value False provide_value False value [['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 695s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 695s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 695s Aliases for _detector_axis.vector_convention2: [] 695s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 695s _detector_axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 695s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 695s Reverse filter: Updating _axis.vector: was [['1', '0', '0']] 695s Reverse filter: Updating _axis.type: was ['rotation'] 695s Reverse filter: Updating _axis.offset: was [['0', '0', '0']] 695s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 695s Now storing {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 695s Adding _axis.key, found pre-existing names: [] 695s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 695s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 695s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 695s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key']} 695s Adding _axis.type, found pre-existing names: ['_axis.key'] 695s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 695s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 695s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type']} 695s Adding _axis.vector, found pre-existing names: ['_axis.key', '_axis.type'] 695s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 695s _axis.vector: is_value False provide_value False value [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']] 695s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.vector']} 695s Adding _axis.offset, found pre-existing names: ['_axis.key', '_axis.type', '_axis.vector'] 695s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 695s _axis.offset: is_value False provide_value False value [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']] 695s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.vector', '_axis.offset']} 695s Adding _axis.equipment, found pre-existing names: ['_axis.key', '_axis.type', '_axis.vector', '_axis.offset'] 695s _axis.key: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 695s _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 697s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_axis.key', '_axis.type', '_axis.vector', '_axis.offset', '_axis.equipment']} 698s Fixing item order for ['_axis.key'] 698s **Tried pullbacks, obtained for axis {'_axis.key': [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_axis.type': ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_axis.vector': [['1', '0', '0'], ['0', '0', '-1'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0'], ['1', '0', '0'], ['0', '1', '0']], '_axis.offset': [['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['0', '0', '0'], ['-105.108', '107.865', '0'], ['0', '0', '0']], '_axis.equipment': ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector']} 698s Set _axis.key to derived value [['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 698s q ends up as:[['GONIOMETER_PHI', 'goniometer'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 698s CIF_CORE3.0.06 is a DDLm dictionary 698s Import mode All applied to following frames 698s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 698s COM_VAL1.4.05 is a DDLm dictionary 698s Import mode All applied to following frames 698s [] 698s Loopable cats:[] 698s Expansion list:{} 698s Expansion cat/obj values: {} 698s Keys for categories{} 698s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 698s TEMPL_ATTR1.4.08 is a DDLm dictionary 698s Import mode All applied to following frames 698s [] 698s Loopable cats:[] 698s Expansion list:{} 698s Expansion cat/obj values: {} 698s Keys for categories{} 698s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 698s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 698s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 698s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 698s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 698s Doing full dictionary initialisation 698s Target id: _cell.reciprocal_orthogonal_matrix 698s Target id: _refln.f_complex 698s Found explicit loop category alias: r for refln 698s Found category used as item tag: subscribing 698s Set sub_subject to atom_type_scat 698s Target id: _refln.b_meas 698s Target id: _atom_sites_cartn_transform.mat_12 698s Target id: _geom_hbond.angle_dha 698s Found explicit loop category alias: a for geom_hbond 698s Found category used as item tag: subscribing 698s Set sub_subject to atom_site 698s Target id: _refln.d_spacing 698s Target id: geom_torsion 698s Syntax error at position 1410, line 136660 token =, value = 698s Surrounding text: .atom_site_label_1 = m1.label 698s .atom_site_label_2 *= m2.label 698s .atom_site_label_3 = m3.label 698s 698s Syntax error in method for geom_torsion; leaving as is 698s ("", 'SyntaxError()') 698s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 698s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 698s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 698s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 698s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 698s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 698s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 698s tok = call_errorfunc(self.errorfunc, errtoken, self) 698s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 698s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 698s r = errorfunc(token) 698s ^^^^^^^^^^^^^^^^ 698s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 698s raise SyntaxError 698s None 698s Target id: geom_angle 698s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 698s dmin = ciffile['_geom.bond_distance_min'] 698s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 698s print('names in cat = %s' % repr(__pyallitems)) 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('names in cat -> %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_model_site.label'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range1 = range(len(ciffile[__pycitems[0]])) 698s for i in __loop_range1: 698s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 698s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 698s print('names in cat = %s' % repr(__pyallitems)) 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('names in cat -> %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_model_site.label'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range2 = range(len(ciffile[__pycitems[0]])) 698s for j in __loop_range2: 698s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 698s continue 698s 698s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 698s 698s d1 = numpy.linalg.norm( v1) 698s 698s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 698s continue 698s 698s 698s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 698s 698s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 698s print('names in cat = %s' % repr(__pyallitems)) 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('names in cat -> %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_model_site.label'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range3 = range(len(ciffile[__pycitems[0]])) 698s __loop_range3 = [a for a in __loop_range3 if a > j] 698s for k in __loop_range3: 698s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 698s continue 698s 698s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 698s 698s d2 = numpy.linalg.norm( v2) 698s 698s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 698s continue 698s 698s 698s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 698s 698s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 698s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 698s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 698s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 698s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 698s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 698s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 698s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 698s 698s 698s 698s 698s 698s 698s 698s 698s Target id: _cell.convert_uij_to_betaij 698s Found explicit loop category alias: c for cell 698s Target id: _cell.orthogonal_matrix 698s Found explicit loop category alias: c for cell 698s Target id: _refln.form_factor_table 698s Found explicit loop category alias: r for refln 698s Target id: _geom_contact.distance 698s Found explicit loop category alias: c for geom_contact 698s Found category used as item tag: subscribing 698s Set sub_subject to atom_site 698s Target id: _cell.vector_b 698s Target id: _geom_bond.distance 698s Found explicit loop category alias: b for geom_bond 698s Found category used as item tag: subscribing 698s Set sub_subject to atom_site 698s Target id: _refln.a_meas 698s Target id: _cell.metric_tensor 698s Found explicit loop category alias: c for cell 698s Target id: _atom_type_scat.dispersion_real 698s Found explicit loop category alias: q for atom_type_scat 698s Target id: _refln.f_squared_meas_su 698s Target id: _cell.vector_c 698s Target id: _cell_measurement_refln.hkl 698s Found explicit loop category alias: c for cell_measurement_refln 698s Target id: _atom_sites_cartn_transform.vector 698s Target id: _refln.hkl 698s Found explicit loop category alias: r for refln 698s Target id: _diffrn_standard_refln.hkl 698s Found explicit loop category alias: d for diffrn_standard_refln 698s Target id: _refln.phase_calc 698s Target id: _space_group.crystal_system 698s Target id: _model_site.fract_xyz 698s Found explicit loop category alias: m for model_site 698s Found category used as item tag: subscribing 698s Set sub_subject to atom_site 698s Target id: _refln.a_calc 698s Target id: _atom_sites_cartn_transform.mat_31 698s Target id: _atom_sites_cartn_transform.mat_11 698s Target id: _model_site.radius_bond 698s Found explicit loop category alias: m for model_site 698s Found category used as item tag: subscribing 698s Set sub_subject to atom_type 698s Target id: _diffrn_refln.hkl 698s Found explicit loop category alias: a for diffrn_refln 698s Target id: _space_group_symop.id 698s Target id: _cell.reciprocal_angle_beta 698s Found explicit loop category alias: c for cell 698s Target id: _refine_diff.density_rms 698s Target id: _cell.volume 698s Found explicit loop category alias: c for cell 698s Target id: _atom_sites_fract_transform.vector 698s Found explicit loop category alias: t for atom_sites_fract_transform 698s Target id: _refine_diff.density_max 698s Target id: _refln.f_meas_su 698s Target id: _refln.f_squared_calc 698s Target id: _cell.atomic_mass 698s Target id: _diffrn_reflns.limit_max 698s Found explicit loop category alias: t for diffrn_reflns 698s Target id: _refln.sin_theta_over_lambda 698s Found explicit loop category alias: r for refln 698s Target id: _atom_site_aniso.type_symbol 698s Target id: _model_site.adp_eigen_system 698s Target id: _space_group_symop.r 698s Target id: _cell.reciprocal_length_c 698s Target id: _space_group.multiplicity 698s Target id: _exptl_crystal.colour 698s Target id: _diffrn_reflns.limit_min 698s Found explicit loop category alias: t for diffrn_reflns 698s Target id: _atom_site_aniso.matrix_b 698s Found explicit loop category alias: a for atom_site_aniso 698s Target id: _atom_site.site_symmetry_multiplicity 698s Found explicit loop category alias: a for atom_site 698s Target id: _atom_sites_cartn_transform.mat_13 698s Target id: _refine_ls.r_factor_all 698s Target id: _space_group_symop.t 698s Target id: _reflns.limit_min 698s Found explicit loop category alias: t for reflns 698s Target id: atom_type 698s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 698s typelist = list() 698s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 698s print('names in cat = %s' % repr(__pyallitems)) 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('names in cat -> %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_atom_site.label'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range1 = range(len(ciffile[__pycitems[0]])) 698s for __pi1 in __loop_range1: 698s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 698s if type not in typelist: 698s typelist = drel_runtime.aug_append(typelist,type) 698s 698s 698s 698s for type in copy(typelist): 698s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 698s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 698s 698s 698s 698s Target id: _cell.reciprocal_vector_b 698s Found explicit loop category alias: c for cell 698s Target id: _atom_sites_cartn_transform.mat_23 698s Target id: _refln.b_calc 698s Target id: _atom_sites_cartn_transform.mat_22 698s Target id: _reflns_shell.d_res_limits 698s Found explicit loop category alias: s for reflns_shell 698s Target id: _model_site.type_symbol 698s Target id: _cell.convert_uiso_to_uij 698s Found explicit loop category alias: c for cell 698s Target id: _atom_site.cartn_xyz 698s Found explicit loop category alias: a for atom_site 698s Target id: _atom_sites_cartn_transform.mat_21 698s Target id: _cell.reciprocal_metric_tensor 698s Found explicit loop category alias: c for cell 698s Target id: _refine_diff.density_min 698s Target id: _cell.reciprocal_angle_alpha 698s Found explicit loop category alias: c for cell 698s Target id: _exptl_crystal.f_000 698s Target id: _atom_sites_cartn_transform.matrix 698s Target id: _refln.f_meas 698s Target id: _refln.intensity_calc 698s Target id: _atom_type.radius_contact 698s Target id: _geom_hbond.distance_dh 698s Found explicit loop category alias: g for geom_hbond 698s Found category used as item tag: subscribing 698s Set sub_subject to atom_site 698s Found category used as item tag: subscribing 698s Set sub_subject to atom_site 698s Target id: _space_group_symop.rt 698s Target id: _display_colour.rgb 698s Found explicit loop category alias: c for display_colour 698s Target id: model_site 698s Found category used as item tag: subscribing 698s Set sub_subject to atom_type 698s Found category used as item tag: subscribing 698s Set sub_subject to atom_type 698s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 698s atomlist = list() 698s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 698s print('names in cat = %s' % repr(__pyallitems)) 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('names in cat -> %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_atom_site.label'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range1 = range(len(ciffile[__pycitems[0]])) 698s for __pi1 in __loop_range1: 698s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 698s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 698s 698s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 698s 698s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 698s 698s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 698s 698s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 698s 698s 698s molelist = list() 698s dmin = ciffile['_geom.bond_distance_min'] 698s m = 0 698s n = 0 698s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 698s if m1!=0: 698s continue 698s 698s m = drel_runtime.aug_add(m,1) 698s 698s n = drel_runtime.aug_add(n,1) 698s 698s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 698s 698s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 698s 698s while True: 698s connect = "no" 698s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 698s if m2!=m: 698s continue 698s 698s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 698s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 698s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 698s print('names in cat = %s' % repr(__pyallitems)) 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('names in cat -> %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_space_group_symop.id'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range2 = range(len(ciffile[__pycitems[0]])) 698s for ns in __loop_range2: 698s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 698s bxyz,tran = Closest( axyz,a2,ciffile) 698s 698s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 698s 698s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 698s 698s if d>dmin and d %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_model_site.label'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range1 = range(len(ciffile[__pycitems[0]])) 698s for __pi1 in __loop_range1: 698s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 698s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 698s 698s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 698s print('names in cat = %s' % repr(__pyallitems)) 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('names in cat -> %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_model_site.label'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range2 = range(len(ciffile[__pycitems[0]])) 698s for __pi2 in __loop_range2: 698s if ciffile["_model_site.symop"][__pi2]!='1_555': 698s continue 698s 698s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 698s 698s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 698s 698s label = ciffile["_model_site.label"][__pi2] 698s 698s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 698s print('names in cat = %s' % repr(__pyallitems)) 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('names in cat -> %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_space_group_symop.id'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range3 = range(len(ciffile[__pycitems[0]])) 698s for ns in __loop_range3: 698s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 698s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 698s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 698s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 698s tran = list( StarList([i,j,k])) 698s bxyz = drel_runtime.drel_add(axyz,tran) 698s 698s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 698s 698s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 698s 698s if dradc: 698s continue 698s 698s 698s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 698s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 698s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 698s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 698s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 698s 698s 698s 698s 698s 698s 698s 698s 698s 698s 698s 698s 698s Target id: _atom_type.key 698s Target id: _atom_sites_cartn_transform.mat_32 698s Target id: _atom_type_scat.hi_ang_fox_coeffs 698s Found explicit loop category alias: t for atom_type_scat 698s Target id: geom_bond 698s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 698s dmin = ciffile['_geom.bond_distance_min'] 698s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 698s print('names in cat = %s' % repr(__pyallitems)) 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('names in cat -> %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_model_site.label'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range1 = range(len(ciffile[__pycitems[0]])) 698s for i in __loop_range1: 698s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 698s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 698s print('names in cat = %s' % repr(__pyallitems)) 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('names in cat -> %s' % repr(__pycitems)) 698s if len(__pycitems)==0: 698s __pydummy = ciffile['_model_site.label'] 698s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 698s print('After category creation, names in cat ->' + repr(__pycitems)) 698s 698s __loop_range2 = range(len(ciffile[__pycitems[0]])) 698s for j in __loop_range2: 698s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 698s continue 698s 698s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 698s 698s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 698s continue 698s 698s 698s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 698s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 698s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 698s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 698s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 698s 698s 698s 698s 698s 698s 699s Target id: _atom_sites_fract_transform.matrix 699s Found explicit loop category alias: a for atom_sites_fract_transform 699s Target id: _exptl_crystal_face.hkl 699s Found explicit loop category alias: f for exptl_crystal_face 699s Target id: _atom_sites_cartn_transform.mat_33 699s Target id: _cell.reciprocal_angle_gamma 699s Found explicit loop category alias: c for cell 699s Target id: _diffrn_orient_matrix.ubij 699s Found explicit loop category alias: o for diffrn_orient_matrix 699s Target id: _cell.reciprocal_vector_c 699s Found explicit loop category alias: c for cell 699s Target id: _diffrn_orient_refln.hkl 699s Found explicit loop category alias: a for diffrn_orient_refln 699s Target id: _atom_type_scat.dispersion_imag 699s Found explicit loop category alias: q for atom_type_scat 699s Target id: _atom_site.type_symbol 699s Target id: _model_site.radius_contact 699s Found explicit loop category alias: m for model_site 699s Found category used as item tag: subscribing 699s Set sub_subject to atom_type 699s Target id: _cell.reciprocal_vector_a 699s Found explicit loop category alias: c for cell 699s Target id: _exptl_crystal.density_diffrn 699s Target id: _cell.reciprocal_length_a 699s Target id: _diffrn_reflns_transf_matrix.tij 699s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 699s Target id: _atom_type.number_in_cell 699s Found explicit loop category alias: t for atom_type 699s Target id: _cell.vector_a 699s Target id: _refln.f_squared_meas 699s Target id: _cell.reciprocal_length_b 699s Target id: _model_site.adp_matrix_beta 699s Found explicit loop category alias: m for model_site 699s Set sub_subject to atom_site 699s Set sub_subject to space_group_symop 699s Target id: _atom_site.fract_xyz 699s Found explicit loop category alias: a for atom_site 699s Target id: _atom_type_scat.cromer_mann_coeffs 699s Found explicit loop category alias: t for atom_type_scat 699s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 699s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 699s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 699s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 699s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 699s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 699s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 699s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 699s def Symop (n,t,ciffile): 699s d = drel_runtime.drel_add(t,5) 699s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 699s 699s 699s return Symop 699s 699s Set sub_subject to space_group_symop 699s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 699s def SymEquiv (c,x,ciffile): 699s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 699s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 699s 699s 699s return SymEquiv 699s 699s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 699s def SymLat (s,ciffile): 699s if s[0]==' ': 699s v = StarList([5,5,5]) 699s 699s else: 699s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 699s 699s SymLat = numpy.subtract(v,5) 699s 699s 699s return SymLat 699s 699s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 699s def AtomType (s,ciffile): 699s m = len( s) 699s n = 1 699s 699s if m>1 and s[1] not in '0123456789': 699s n = 2 699s 699s 699s if m>2 and s[2] in '+-': 699s n = 3 699s 699s 699s if m>3 and s[3] in '+-': 699s n = 4 699s 699s 699s AtomType = s[0:n] 699s 699s 699s return AtomType 699s 699s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 699s def SymKey (s,ciffile): 699s if s=='.': 699s n = 1 699s 699s else: 699s n = int( s[0]) 699s 699s SymKey = n 699s 699s 699s return SymKey 699s 699s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 699s def SeitzFromJones (j,ciffile): 699s joneschrs = "123456xyz/,+- " 699s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 699s 699s axis = 0 699s 699s sign = 1 699s 699s inum = 0 699s 699s for i in range(0,numpy.subtract(len( j),1)+1,1): 699s c = j[i] 699s if c not in joneschrs: 699s print( 'illegal char in symmetry xyz') 699s 699s 699s if c==' ': 699s continue 699s 699s 699s if c==',': 699s axis = drel_runtime.aug_add(axis,1) 699s inum = 0 699s 699s sign = 1 699s 699s 699s elif c=='+': 699s sign = drel_runtime.drel_dot(+1,1) 699s 699s elif c=='-': 699s sign = drel_runtime.drel_dot(-1,1) 699s 699s elif c=='x': 699s s[axis,0] = sign 699s 699s elif c=='y': 699s s[axis,1] = sign 699s 699s elif c=='z': 699s s[axis,2] = sign 699s 699s else: 699s if inum==0: 699s m = int( c) 699s 699s if inum==1 and c!='/': 699s print( 'illegal num in symmetry xyz') 699s 699s 699s if inum==2: 699s n = int( c) 699s if n==5: 699s print( 'illegal translation in symmetry xyz') 699s 699s 699s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 699s 699s sign = 1 699s 699s 699s 699s inum = drel_runtime.aug_add(inum,1) 699s 699s 699s 699s 699s 699s SeitzFromJones = s 699s 699s 699s return SeitzFromJones 699s 699s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 699s def Closest (v,w,ciffile): 699s d = numpy.subtract(v,w) 699s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 699s 699s Closest = list( [drel_runtime.drel_add(v,t),t]) 699s 699s 699s return Closest 699s 699s demo_dic0.1.1 is a DDLm dictionary 699s Import mode All applied to following frames 699s [] 699s Loopable cats:['diffrn_scan_frame', 'array_structure_list_section', 'goniometer_axis', 'diffrn_scan', 'diffrn_detector_element', 'array_data', 'scan_array_data', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_frame_axis', 'diffrn_scan_simple_frames', 'axis', 'detector_axis', 'array_element_size', 'diffrn_detector', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'full_frame', 'diffrn_measurement', 'diffrn_radiation', 'array_structure_list', 'diffrn_refln', 'array_structure', 'diffrn_scan_simple', 'simple_data_axis', 'array_intensities', 'diffrn_data_frame'] 699s Expansion list:{} 699s Expansion cat/obj values: {} 699s Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 699s Doing full dictionary initialisation 699s Target id: _axis.key 699s Target id: diffrn_scan_frame 699s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 699s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 699s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 699s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 699s 699s 699s 699s Target id: array_data 699s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 699s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id'} 699s print('names in cat = %s' % repr(__pyallitems)) 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('names in cat -> %s' % repr(__pycitems)) 699s if len(__pycitems)==0: 699s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('After category creation, names in cat ->' + repr(__pycitems)) 699s 699s __loop_range2 = range(len(ciffile[__pycitems[0]])) 699s for __pi2 in __loop_range2: 699s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 699s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 699s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 699s 699s 699s 699s 699s Target id: _diffrn_scan_simple_frames.id 699s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 699s Target id: _diffrn_detector.number_of_elements 699s Found explicit loop category alias: dd for diffrn_detector 699s Target id: scan_array_data 699s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 699s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 699s print('names in cat = %s' % repr(__pyallitems)) 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('names in cat -> %s' % repr(__pycitems)) 699s if len(__pycitems)==0: 699s __pydummy = ciffile['_'] 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('After category creation, names in cat ->' + repr(__pycitems)) 699s 699s __loop_range1 = range(len(ciffile[__pycitems[0]])) 699s for __pi1 in __loop_range1: 699s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 699s 699s 699s 699s Target id: _diffrn_data_frame.key 699s Found explicit loop category alias: ddf for diffrn_data_frame 699s Target id: _diffrn_data_frame.detector_element_key 699s Target id: _scan_array_data.array_data 699s Found explicit loop category alias: sad for scan_array_data 699s Set sub_subject to diffrn_scan 699s Set sub_subject to diffrn_scan_frame 699s Set sub_subject to full_frame 699s Set sub_subject to array_data 699s Target id: _array_structure_list_axis.id 699s Target id: _diffrn_detector_monolithic_element.key 699s Target id: _diffrn_detector_element.key 699s Target id: _full_frame.id 699s Target id: diffrn_scan_simple_frames 699s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 699s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 699s print('names in cat = %s' % repr(__pyallitems)) 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('names in cat -> %s' % repr(__pycitems)) 699s if len(__pycitems)==0: 699s __pydummy = ciffile['_scan_array_data.scan_id'] 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('After category creation, names in cat ->' + repr(__pycitems)) 699s 699s __loop_range1 = range(len(ciffile[__pycitems[0]])) 699s for __pi1 in __loop_range1: 699s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 699s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 699s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 699s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 699s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 699s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 699s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 699s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 699s 699s 699s 699s 699s Target id: _array_structure_list.id 699s Target id: _axis.vector[2] 699s Target id: _axis.vector[3] 699s Target id: _diffrn_scan_axis.key 699s Target id: simple_array_axis 699s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 699s seen_sets = list() 699s seen_axes = list() 699s coupled_sets = list() 699s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 699s print('names in cat = %s' % repr(__pyallitems)) 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('names in cat -> %s' % repr(__pycitems)) 699s if len(__pycitems)==0: 699s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('After category creation, names in cat ->' + repr(__pycitems)) 699s 699s __loop_range1 = range(len(ciffile[__pycitems[0]])) 699s for __pi1 in __loop_range1: 699s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 699s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 699s 699s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 699s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 699s 699s else: 699s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 699s 699s 699s 699s coupled_axes = list() 699s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 699s print('names in cat = %s' % repr(__pyallitems)) 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('names in cat -> %s' % repr(__pycitems)) 699s if len(__pycitems)==0: 699s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('After category creation, names in cat ->' + repr(__pycitems)) 699s 699s __loop_range2 = range(len(ciffile[__pycitems[0]])) 699s for __pi2 in __loop_range2: 699s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 699s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 699s 699s 699s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.type', '_axis.system', '_axis.offset_convention2', '_axis.equipment_component', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.offset', '_axis.vector', '_axis.id', '_axis.equipment'} 699s print('names in cat = %s' % repr(__pyallitems)) 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('names in cat -> %s' % repr(__pycitems)) 699s if len(__pycitems)==0: 699s __pydummy = ciffile['_axis.id'] 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('After category creation, names in cat ->' + repr(__pycitems)) 699s 699s __loop_range2 = range(len(ciffile[__pycitems[0]])) 699s for __pi2 in __loop_range2: 699s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 699s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 699s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 699s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 699s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 699s 699s 699s 699s 699s Target id: _full_frame.frame_id 699s Target id: _full_frame.scan_id 699s Target id: _axis.vector 699s Target id: _diffrn_scan.number_of_scanned_axes 699s Found explicit loop category alias: ds for diffrn_scan 699s Target id: _simple_array_axis.vector_convention2 699s Found explicit loop category alias: saa for simple_array_axis 699s Target id: _diffrn_scan.frame_id_start 699s Found explicit loop category alias: ds for diffrn_scan 699s Target id: _axis.offset 699s Target id: _diffrn_scan_simple.axis_id 699s Found explicit loop category alias: dss for diffrn_scan_simple 699s Target id: _axis.vector[1] 699s Target id: _axis.offset_convention2 699s Target id: _simple_array_axis.offset_convention2 699s Found explicit loop category alias: saa for simple_array_axis 699s Target id: _diffrn_scan.number_of_detectors 699s Target id: simple_data_axis 699s Set sub_subject to diffrn_scan 699s Set sub_subject to full_frame 699s Set sub_subject to diffrn_scan_simple 699s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 699s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 699s print('names in cat = %s' % repr(__pyallitems)) 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('names in cat -> %s' % repr(__pycitems)) 699s if len(__pycitems)==0: 699s __pydummy = ciffile['_scan_array_data.scan_id'] 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('After category creation, names in cat ->' + repr(__pycitems)) 699s 699s __loop_range1 = range(len(ciffile[__pycitems[0]])) 699s for __pi1 in __loop_range1: 699s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 699s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 699s 699s frame_key = StarList([scan_id,one_frame_id]) 699s 699s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 699s 699s maxprec = 0 699s 699s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 699s print('names in cat = %s' % repr(__pyallitems)) 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('names in cat -> %s' % repr(__pycitems)) 699s if len(__pycitems)==0: 699s __pydummy = ciffile['_array_structure_list.array_id'] 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('After category creation, names in cat ->' + repr(__pycitems)) 699s 699s __loop_range2 = range(len(ciffile[__pycitems[0]])) 699s for __pi2 in __loop_range2: 699s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 699s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 699s precedence = ciffile["_array_structure_list.precedence"][__pi2] 699s 699s maxprec = max( StarList([maxprec,precedence])) 699s 699s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 699s print('names in cat = %s' % repr(__pyallitems)) 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('names in cat -> %s' % repr(__pycitems)) 699s if len(__pycitems)==0: 699s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 699s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 699s print('After category creation, names in cat ->' + repr(__pycitems)) 699s 699s __loop_range3 = range(len(ciffile[__pycitems[0]])) 699s for __pi3 in __loop_range3: 699s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 699s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 699s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 699s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 699s 699s 699s 699s 699s 699s 699s 699s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 699s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 699s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 699s 699s 699s 699s 699s Target id: _diffrn_scan_frame.key 699s Target id: _axis.vector_convention2 699s All recursive calls will set allow_defaults to False 699s Recursion watch: call stack: ['_diffrn_data_frame.key'] 699s Aliases for _diffrn_data_frame.key: [] 699s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 699s Using _full_frame.id to populate _diffrn_data_frame.key 699s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 699s Source dataname set: {'array_id', 'id', 'frame_id', 'binary_id', 'scan_id', 'detector_element_key', 'detector_element_id'} 699s Target dataname set: {'details', 'center_fast', 'array_id', 'detector_element_key', 'center_units', 'id', 'detector_id', 'binary_id', 'key', 'scan_id', 'center_slow', 'detector_element_id', 'array_section_id'} 699s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'binary_id', 'scan_id', 'detector_element_id'} 699s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 699s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 699s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 699s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 699s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 699s Adding _diffrn_data_frame.key, found pre-existing names: [] 699s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 699s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 699s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 699s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 699s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 699s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 699s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 699s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id']} 699s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 699s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 699s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 699s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id']} 699s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.binary_id'] 699s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 699s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 699s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id']} 699s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id'] 699s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 699s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 702s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id']} 702s Fixing item order for ['_diffrn_data_frame.key'] 702s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 702s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 702s CIF_CORE3.0.06 is a DDLm dictionary 702s Import mode All applied to following frames 702s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 702s COM_VAL1.4.05 is a DDLm dictionary 702s Import mode All applied to following frames 702s [] 702s Loopable cats:[] 702s Expansion list:{} 702s Expansion cat/obj values: {} 702s Keys for categories{} 702s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 702s TEMPL_ATTR1.4.08 is a DDLm dictionary 702s Import mode All applied to following frames 702s [] 702s Loopable cats:[] 702s Expansion list:{} 702s Expansion cat/obj values: {} 702s Keys for categories{} 702s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 702s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 702s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 702s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 702s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 702s Doing full dictionary initialisation 702s Target id: _cell.reciprocal_orthogonal_matrix 702s Target id: _refln.f_complex 702s Found explicit loop category alias: r for refln 702s Found category used as item tag: subscribing 702s Set sub_subject to atom_type_scat 702s Target id: _refln.b_meas 702s Target id: _atom_sites_cartn_transform.mat_12 702s Target id: _geom_hbond.angle_dha 702s Found explicit loop category alias: a for geom_hbond 702s Found category used as item tag: subscribing 702s Set sub_subject to atom_site 702s Target id: _refln.d_spacing 702s Target id: geom_torsion 702s Syntax error at position 1410, line 143381 token =, value = 702s Surrounding text: .atom_site_label_1 = m1.label 702s .atom_site_label_2 *= m2.label 702s .atom_site_label_3 = m3.label 702s 702s Syntax error in method for geom_torsion; leaving as is 702s ("", 'SyntaxError()') 702s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 702s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 702s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 702s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 702s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 702s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 702s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 702s tok = call_errorfunc(self.errorfunc, errtoken, self) 702s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 702s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 702s r = errorfunc(token) 702s ^^^^^^^^^^^^^^^^ 702s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 702s raise SyntaxError 702s None 702s Target id: geom_angle 702s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 702s dmin = ciffile['_geom.bond_distance_min'] 702s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 702s print('names in cat = %s' % repr(__pyallitems)) 702s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 702s print('names in cat -> %s' % repr(__pycitems)) 702s if len(__pycitems)==0: 702s __pydummy = ciffile['_model_site.label'] 702s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 702s print('After category creation, names in cat ->' + repr(__pycitems)) 702s 702s __loop_range1 = range(len(ciffile[__pycitems[0]])) 702s for i in __loop_range1: 702s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 702s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 702s print('names in cat = %s' % repr(__pyallitems)) 702s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 702s print('names in cat -> %s' % repr(__pycitems)) 702s if len(__pycitems)==0: 702s __pydummy = ciffile['_model_site.label'] 702s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 702s print('After category creation, names in cat ->' + repr(__pycitems)) 702s 702s __loop_range2 = range(len(ciffile[__pycitems[0]])) 702s for j in __loop_range2: 702s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 702s continue 702s 702s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 702s 702s d1 = numpy.linalg.norm( v1) 702s 702s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 702s continue 702s 702s 702s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 702s 702s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 702s print('names in cat = %s' % repr(__pyallitems)) 702s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 702s print('names in cat -> %s' % repr(__pycitems)) 702s if len(__pycitems)==0: 702s __pydummy = ciffile['_model_site.label'] 702s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 702s print('After category creation, names in cat ->' + repr(__pycitems)) 702s 702s __loop_range3 = range(len(ciffile[__pycitems[0]])) 702s __loop_range3 = [a for a in __loop_range3 if a > j] 702s for k in __loop_range3: 702s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 702s continue 702s 702s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 702s 702s d2 = numpy.linalg.norm( v2) 702s 702s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 702s continue 702s 702s 702s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 702s 702s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 702s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 702s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 702s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 702s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 702s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 702s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 702s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 702s 702s 702s 702s 702s 702s 702s 702s 702s Target id: _cell.convert_uij_to_betaij 702s Found explicit loop category alias: c for cell 702s Target id: _cell.orthogonal_matrix 702s Found explicit loop category alias: c for cell 702s Target id: _refln.form_factor_table 702s Found explicit loop category alias: r for refln 702s Target id: _geom_contact.distance 702s Found explicit loop category alias: c for geom_contact 702s Found category used as item tag: subscribing 702s Set sub_subject to atom_site 702s Target id: _cell.vector_b 702s Target id: _geom_bond.distance 702s Found explicit loop category alias: b for geom_bond 702s Found category used as item tag: subscribing 702s Set sub_subject to atom_site 702s Target id: _refln.a_meas 702s Target id: _cell.metric_tensor 702s Found explicit loop category alias: c for cell 702s Target id: _atom_type_scat.dispersion_real 702s Found explicit loop category alias: q for atom_type_scat 702s Target id: _refln.f_squared_meas_su 702s Target id: _cell.vector_c 702s Target id: _cell_measurement_refln.hkl 702s Found explicit loop category alias: c for cell_measurement_refln 702s Target id: _atom_sites_cartn_transform.vector 702s Target id: _refln.hkl 702s Found explicit loop category alias: r for refln 702s Target id: _diffrn_standard_refln.hkl 702s Found explicit loop category alias: d for diffrn_standard_refln 702s Target id: _refln.phase_calc 702s Target id: _space_group.crystal_system 702s Target id: _model_site.fract_xyz 702s Found explicit loop category alias: m for model_site 702s Found category used as item tag: subscribing 702s Set sub_subject to atom_site 702s Target id: _refln.a_calc 702s Target id: _atom_sites_cartn_transform.mat_31 702s Target id: _atom_sites_cartn_transform.mat_11 702s Target id: _model_site.radius_bond 702s Found explicit loop category alias: m for model_site 702s Found category used as item tag: subscribing 702s Set sub_subject to atom_type 702s Target id: _diffrn_refln.hkl 702s Found explicit loop category alias: a for diffrn_refln 702s Target id: _space_group_symop.id 702s Target id: _cell.reciprocal_angle_beta 702s Found explicit loop category alias: c for cell 702s Target id: _refine_diff.density_rms 702s Target id: _cell.volume 702s Found explicit loop category alias: c for cell 702s Target id: _atom_sites_fract_transform.vector 702s Found explicit loop category alias: t for atom_sites_fract_transform 702s Target id: _refine_diff.density_max 702s Target id: _refln.f_meas_su 702s Target id: _refln.f_squared_calc 702s Target id: _cell.atomic_mass 702s Target id: _diffrn_reflns.limit_max 702s Found explicit loop category alias: t for diffrn_reflns 702s Target id: _refln.sin_theta_over_lambda 702s Found explicit loop category alias: r for refln 702s Target id: _atom_site_aniso.type_symbol 702s Target id: _model_site.adp_eigen_system 702s Target id: _space_group_symop.r 702s Target id: _cell.reciprocal_length_c 703s Target id: _space_group.multiplicity 703s Target id: _exptl_crystal.colour 703s Target id: _diffrn_reflns.limit_min 703s Found explicit loop category alias: t for diffrn_reflns 703s Target id: _atom_site_aniso.matrix_b 703s Found explicit loop category alias: a for atom_site_aniso 703s Target id: _atom_site.site_symmetry_multiplicity 703s Found explicit loop category alias: a for atom_site 703s Target id: _atom_sites_cartn_transform.mat_13 703s Target id: _refine_ls.r_factor_all 703s Target id: _space_group_symop.t 703s Target id: _reflns.limit_min 703s Found explicit loop category alias: t for reflns 703s Target id: atom_type 703s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 703s typelist = list() 703s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 703s print('names in cat = %s' % repr(__pyallitems)) 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('names in cat -> %s' % repr(__pycitems)) 703s if len(__pycitems)==0: 703s __pydummy = ciffile['_atom_site.label'] 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('After category creation, names in cat ->' + repr(__pycitems)) 703s 703s __loop_range1 = range(len(ciffile[__pycitems[0]])) 703s for __pi1 in __loop_range1: 703s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 703s if type not in typelist: 703s typelist = drel_runtime.aug_append(typelist,type) 703s 703s 703s 703s for type in copy(typelist): 703s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 703s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 703s 703s 703s 703s Target id: _cell.reciprocal_vector_b 703s Found explicit loop category alias: c for cell 703s Target id: _atom_sites_cartn_transform.mat_23 703s Target id: _refln.b_calc 703s Target id: _atom_sites_cartn_transform.mat_22 703s Target id: _reflns_shell.d_res_limits 703s Found explicit loop category alias: s for reflns_shell 703s Target id: _model_site.type_symbol 703s Target id: _cell.convert_uiso_to_uij 703s Found explicit loop category alias: c for cell 703s Target id: _atom_site.cartn_xyz 703s Found explicit loop category alias: a for atom_site 703s Target id: _atom_sites_cartn_transform.mat_21 703s Target id: _cell.reciprocal_metric_tensor 703s Found explicit loop category alias: c for cell 703s Target id: _refine_diff.density_min 703s Target id: _cell.reciprocal_angle_alpha 703s Found explicit loop category alias: c for cell 703s Target id: _exptl_crystal.f_000 703s Target id: _atom_sites_cartn_transform.matrix 703s Target id: _refln.f_meas 703s Target id: _refln.intensity_calc 703s Target id: _atom_type.radius_contact 703s Target id: _geom_hbond.distance_dh 703s Found explicit loop category alias: g for geom_hbond 703s Found category used as item tag: subscribing 703s Set sub_subject to atom_site 703s Found category used as item tag: subscribing 703s Set sub_subject to atom_site 703s Target id: _space_group_symop.rt 703s Target id: _display_colour.rgb 703s Found explicit loop category alias: c for display_colour 703s Target id: model_site 703s Found category used as item tag: subscribing 703s Set sub_subject to atom_type 703s Found category used as item tag: subscribing 703s Set sub_subject to atom_type 703s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 703s atomlist = list() 703s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 703s print('names in cat = %s' % repr(__pyallitems)) 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('names in cat -> %s' % repr(__pycitems)) 703s if len(__pycitems)==0: 703s __pydummy = ciffile['_atom_site.label'] 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('After category creation, names in cat ->' + repr(__pycitems)) 703s 703s __loop_range1 = range(len(ciffile[__pycitems[0]])) 703s for __pi1 in __loop_range1: 703s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 703s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 703s 703s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 703s 703s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 703s 703s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 703s 703s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 703s 703s 703s molelist = list() 703s dmin = ciffile['_geom.bond_distance_min'] 703s m = 0 703s n = 0 703s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 703s if m1!=0: 703s continue 703s 703s m = drel_runtime.aug_add(m,1) 703s 703s n = drel_runtime.aug_add(n,1) 703s 703s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 703s 703s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 703s 703s while True: 703s connect = "no" 703s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 703s if m2!=m: 703s continue 703s 703s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 703s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 703s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 703s print('names in cat = %s' % repr(__pyallitems)) 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('names in cat -> %s' % repr(__pycitems)) 703s if len(__pycitems)==0: 703s __pydummy = ciffile['_space_group_symop.id'] 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('After category creation, names in cat ->' + repr(__pycitems)) 703s 703s __loop_range2 = range(len(ciffile[__pycitems[0]])) 703s for ns in __loop_range2: 703s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 703s bxyz,tran = Closest( axyz,a2,ciffile) 703s 703s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 703s 703s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 703s 703s if d>dmin and d %s' % repr(__pycitems)) 703s if len(__pycitems)==0: 703s __pydummy = ciffile['_model_site.label'] 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('After category creation, names in cat ->' + repr(__pycitems)) 703s 703s __loop_range1 = range(len(ciffile[__pycitems[0]])) 703s for __pi1 in __loop_range1: 703s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 703s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 703s 703s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 703s print('names in cat = %s' % repr(__pyallitems)) 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('names in cat -> %s' % repr(__pycitems)) 703s if len(__pycitems)==0: 703s __pydummy = ciffile['_model_site.label'] 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('After category creation, names in cat ->' + repr(__pycitems)) 703s 703s __loop_range2 = range(len(ciffile[__pycitems[0]])) 703s for __pi2 in __loop_range2: 703s if ciffile["_model_site.symop"][__pi2]!='1_555': 703s continue 703s 703s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 703s 703s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 703s 703s label = ciffile["_model_site.label"][__pi2] 703s 703s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 703s print('names in cat = %s' % repr(__pyallitems)) 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('names in cat -> %s' % repr(__pycitems)) 703s if len(__pycitems)==0: 703s __pydummy = ciffile['_space_group_symop.id'] 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('After category creation, names in cat ->' + repr(__pycitems)) 703s 703s __loop_range3 = range(len(ciffile[__pycitems[0]])) 703s for ns in __loop_range3: 703s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 703s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 703s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 703s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 703s tran = list( StarList([i,j,k])) 703s bxyz = drel_runtime.drel_add(axyz,tran) 703s 703s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 703s 703s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 703s 703s if dradc: 703s continue 703s 703s 703s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 703s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 703s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 703s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 703s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 703s 703s 703s 703s 703s 703s 703s 703s 703s 703s 703s 703s 703s Target id: _atom_type.key 703s Target id: _atom_sites_cartn_transform.mat_32 703s Target id: _atom_type_scat.hi_ang_fox_coeffs 703s Found explicit loop category alias: t for atom_type_scat 703s Target id: geom_bond 703s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 703s dmin = ciffile['_geom.bond_distance_min'] 703s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 703s print('names in cat = %s' % repr(__pyallitems)) 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('names in cat -> %s' % repr(__pycitems)) 703s if len(__pycitems)==0: 703s __pydummy = ciffile['_model_site.label'] 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('After category creation, names in cat ->' + repr(__pycitems)) 703s 703s __loop_range1 = range(len(ciffile[__pycitems[0]])) 703s for i in __loop_range1: 703s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 703s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 703s print('names in cat = %s' % repr(__pyallitems)) 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('names in cat -> %s' % repr(__pycitems)) 703s if len(__pycitems)==0: 703s __pydummy = ciffile['_model_site.label'] 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('After category creation, names in cat ->' + repr(__pycitems)) 703s 703s __loop_range2 = range(len(ciffile[__pycitems[0]])) 703s for j in __loop_range2: 703s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 703s continue 703s 703s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 703s 703s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 703s continue 703s 703s 703s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 703s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 703s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 703s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 703s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 703s 703s 703s 703s 703s 703s 703s Target id: _atom_sites_fract_transform.matrix 703s Found explicit loop category alias: a for atom_sites_fract_transform 703s Target id: _exptl_crystal_face.hkl 703s Found explicit loop category alias: f for exptl_crystal_face 703s Target id: _atom_sites_cartn_transform.mat_33 703s Target id: _cell.reciprocal_angle_gamma 703s Found explicit loop category alias: c for cell 703s Target id: _diffrn_orient_matrix.ubij 703s Found explicit loop category alias: o for diffrn_orient_matrix 703s Target id: _cell.reciprocal_vector_c 703s Found explicit loop category alias: c for cell 703s Target id: _diffrn_orient_refln.hkl 703s Found explicit loop category alias: a for diffrn_orient_refln 703s Target id: _atom_type_scat.dispersion_imag 703s Found explicit loop category alias: q for atom_type_scat 703s Target id: _atom_site.type_symbol 703s Target id: _model_site.radius_contact 703s Found explicit loop category alias: m for model_site 703s Found category used as item tag: subscribing 703s Set sub_subject to atom_type 703s Target id: _cell.reciprocal_vector_a 703s Found explicit loop category alias: c for cell 703s Target id: _exptl_crystal.density_diffrn 703s Target id: _cell.reciprocal_length_a 703s Target id: _diffrn_reflns_transf_matrix.tij 703s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 703s Target id: _atom_type.number_in_cell 703s Found explicit loop category alias: t for atom_type 703s Target id: _cell.vector_a 703s Target id: _refln.f_squared_meas 703s Target id: _cell.reciprocal_length_b 703s Target id: _model_site.adp_matrix_beta 703s Found explicit loop category alias: m for model_site 703s Set sub_subject to atom_site 703s Set sub_subject to space_group_symop 703s Target id: _atom_site.fract_xyz 703s Found explicit loop category alias: a for atom_site 703s Target id: _atom_type_scat.cromer_mann_coeffs 703s Found explicit loop category alias: t for atom_type_scat 703s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 703s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 703s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 703s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 703s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 703s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 703s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 703s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 703s def Symop (n,t,ciffile): 703s d = drel_runtime.drel_add(t,5) 703s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 703s 703s 703s return Symop 703s 703s Set sub_subject to space_group_symop 703s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 703s def SymEquiv (c,x,ciffile): 703s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 703s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 703s 703s 703s return SymEquiv 703s 703s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 703s def SymLat (s,ciffile): 703s if s[0]==' ': 703s v = StarList([5,5,5]) 703s 703s else: 703s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 703s 703s SymLat = numpy.subtract(v,5) 703s 703s 703s return SymLat 703s 703s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 703s def AtomType (s,ciffile): 703s m = len( s) 703s n = 1 703s 703s if m>1 and s[1] not in '0123456789': 703s n = 2 703s 703s 703s if m>2 and s[2] in '+-': 703s n = 3 703s 703s 703s if m>3 and s[3] in '+-': 703s n = 4 703s 703s 703s AtomType = s[0:n] 703s 703s 703s return AtomType 703s 703s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 703s def SymKey (s,ciffile): 703s if s=='.': 703s n = 1 703s 703s else: 703s n = int( s[0]) 703s 703s SymKey = n 703s 703s 703s return SymKey 703s 703s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 703s def SeitzFromJones (j,ciffile): 703s joneschrs = "123456xyz/,+- " 703s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 703s 703s axis = 0 703s 703s sign = 1 703s 703s inum = 0 703s 703s for i in range(0,numpy.subtract(len( j),1)+1,1): 703s c = j[i] 703s if c not in joneschrs: 703s print( 'illegal char in symmetry xyz') 703s 703s 703s if c==' ': 703s continue 703s 703s 703s if c==',': 703s axis = drel_runtime.aug_add(axis,1) 703s inum = 0 703s 703s sign = 1 703s 703s 703s elif c=='+': 703s sign = drel_runtime.drel_dot(+1,1) 703s 703s elif c=='-': 703s sign = drel_runtime.drel_dot(-1,1) 703s 703s elif c=='x': 703s s[axis,0] = sign 703s 703s elif c=='y': 703s s[axis,1] = sign 703s 703s elif c=='z': 703s s[axis,2] = sign 703s 703s else: 703s if inum==0: 703s m = int( c) 703s 703s if inum==1 and c!='/': 703s print( 'illegal num in symmetry xyz') 703s 703s 703s if inum==2: 703s n = int( c) 703s if n==5: 703s print( 'illegal translation in symmetry xyz') 703s 703s 703s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 703s 703s sign = 1 703s 703s 703s 703s inum = drel_runtime.aug_add(inum,1) 703s 703s 703s 703s 703s 703s SeitzFromJones = s 703s 703s 703s return SeitzFromJones 703s 703s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 703s def Closest (v,w,ciffile): 703s d = numpy.subtract(v,w) 703s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 703s 703s Closest = list( [drel_runtime.drel_add(v,t),t]) 703s 703s 703s return Closest 703s 703s demo_dic0.1.1 is a DDLm dictionary 703s Import mode All applied to following frames 703s [] 703s Loopable cats:['diffrn_scan_frame', 'array_structure_list_section', 'goniometer_axis', 'diffrn_scan', 'diffrn_detector_element', 'array_data', 'scan_array_data', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_frame_axis', 'diffrn_scan_simple_frames', 'axis', 'detector_axis', 'array_element_size', 'diffrn_detector', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'full_frame', 'diffrn_measurement', 'diffrn_radiation', 'array_structure_list', 'diffrn_refln', 'array_structure', 'diffrn_scan_simple', 'simple_data_axis', 'array_intensities', 'diffrn_data_frame'] 703s Expansion list:{} 703s Expansion cat/obj values: {} 703s Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 703s Doing full dictionary initialisation 703s Target id: _axis.key 703s Target id: diffrn_scan_frame 703s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 703s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 703s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 703s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 703s 703s 703s 703s Target id: array_data 703s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 703s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id'} 703s print('names in cat = %s' % repr(__pyallitems)) 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('names in cat -> %s' % repr(__pycitems)) 703s if len(__pycitems)==0: 703s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 703s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 703s print('After category creation, names in cat ->' + repr(__pycitems)) 703s 703s __loop_range2 = range(len(ciffile[__pycitems[0]])) 703s for __pi2 in __loop_range2: 703s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 703s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 703s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 703s 703s 703s 703s 703s Target id: _diffrn_scan_simple_frames.id 703s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 703s Target id: _diffrn_detector.number_of_elements 703s Found explicit loop category alias: dd for diffrn_detector 703s Target id: scan_array_data 703s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 704s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 704s 704s 704s 704s Target id: _diffrn_data_frame.key 704s Found explicit loop category alias: ddf for diffrn_data_frame 704s Target id: _diffrn_data_frame.detector_element_key 704s Target id: _scan_array_data.array_data 704s Found explicit loop category alias: sad for scan_array_data 704s Set sub_subject to diffrn_scan 704s Set sub_subject to diffrn_scan_frame 704s Set sub_subject to full_frame 704s Set sub_subject to array_data 704s Target id: _array_structure_list_axis.id 704s Target id: _diffrn_detector_monolithic_element.key 704s Target id: _diffrn_detector_element.key 704s Target id: _full_frame.id 704s Target id: diffrn_scan_simple_frames 704s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 704s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_scan_array_data.scan_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 704s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 704s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 704s 704s 704s 704s 704s Target id: _array_structure_list.id 704s Target id: _axis.vector[2] 704s Target id: _axis.vector[3] 704s Target id: _diffrn_scan_axis.key 704s Target id: simple_array_axis 704s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 704s seen_sets = list() 704s seen_axes = list() 704s coupled_sets = list() 704s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 704s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 704s 704s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 704s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 704s 704s else: 704s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 704s 704s 704s 704s coupled_axes = list() 704s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for __pi2 in __loop_range2: 704s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 704s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 704s 704s 704s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.type', '_axis.system', '_axis.offset_convention2', '_axis.equipment_component', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.offset', '_axis.vector', '_axis.id', '_axis.equipment'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_axis.id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for __pi2 in __loop_range2: 704s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 704s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 704s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 704s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 704s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 704s 704s 704s 704s 704s Target id: _full_frame.frame_id 704s Target id: _full_frame.scan_id 704s Target id: _axis.vector 704s Target id: _diffrn_scan.number_of_scanned_axes 704s Found explicit loop category alias: ds for diffrn_scan 704s Target id: _simple_array_axis.vector_convention2 704s Found explicit loop category alias: saa for simple_array_axis 704s Target id: _diffrn_scan.frame_id_start 704s Found explicit loop category alias: ds for diffrn_scan 704s Target id: _axis.offset 704s Target id: _diffrn_scan_simple.axis_id 704s Found explicit loop category alias: dss for diffrn_scan_simple 704s Target id: _axis.vector[1] 704s Target id: _axis.offset_convention2 704s Target id: _simple_array_axis.offset_convention2 704s Found explicit loop category alias: saa for simple_array_axis 704s Target id: _diffrn_scan.number_of_detectors 704s Target id: simple_data_axis 704s Set sub_subject to diffrn_scan 704s Set sub_subject to full_frame 704s Set sub_subject to diffrn_scan_simple 704s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 704s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_scan_array_data.scan_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range1 = range(len(ciffile[__pycitems[0]])) 704s for __pi1 in __loop_range1: 704s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 704s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 704s 704s frame_key = StarList([scan_id,one_frame_id]) 704s 704s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 704s 704s maxprec = 0 704s 704s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_array_structure_list.array_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range2 = range(len(ciffile[__pycitems[0]])) 704s for __pi2 in __loop_range2: 704s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 704s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 704s precedence = ciffile["_array_structure_list.precedence"][__pi2] 704s 704s maxprec = max( StarList([maxprec,precedence])) 704s 704s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 704s print('names in cat = %s' % repr(__pyallitems)) 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('names in cat -> %s' % repr(__pycitems)) 704s if len(__pycitems)==0: 704s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 704s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 704s print('After category creation, names in cat ->' + repr(__pycitems)) 704s 704s __loop_range3 = range(len(ciffile[__pycitems[0]])) 704s for __pi3 in __loop_range3: 704s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 704s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 704s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 704s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 704s 704s 704s 704s 704s 704s 704s 704s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 704s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 704s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 704s 704s 704s 704s 704s Target id: _diffrn_scan_frame.key 704s Target id: _axis.vector_convention2 704s All recursive calls will set allow_defaults to False 704s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 704s Aliases for _diffrn_data_frame.binary_id: [] 704s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 704s Using _full_frame.id to populate _diffrn_data_frame.key 704s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 704s Source dataname set: {'array_id', 'id', 'frame_id', 'binary_id', 'scan_id', 'detector_element_key', 'detector_element_id'} 704s Target dataname set: {'details', 'center_fast', 'array_id', 'detector_element_key', 'center_units', 'id', 'detector_id', 'binary_id', 'key', 'scan_id', 'center_slow', 'detector_element_id', 'array_section_id'} 704s Projecting through following datanames from full_frame to diffrn_data_frame{'array_id', 'binary_id', 'scan_id', 'detector_element_id'} 704s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 704s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 704s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 704s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 704s Now storing {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 704s Adding _diffrn_data_frame.key, found pre-existing names: [] 704s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 704s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 704s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 704s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key']} 704s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.key'] 704s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 704s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 704s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id']} 704s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key'] 704s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 704s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 704s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id']} 704s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.binary_id'] 704s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 704s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 704s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id']} 704s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id'] 704s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 704s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 706s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_detector_axis.id', '_detector_axis.type', '_detector_axis.equipment', '_detector_axis.depends_on', '_detector_axis.vector', '_detector_axis.offset'], 4: ['_goniometer_axis.id', '_goniometer_axis.type', '_goniometer_axis.equipment', '_goniometer_axis.depends_on', '_goniometer_axis.vector', '_goniometer_axis.offset'], 5: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 6: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 7: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 8: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 9: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 10: ['_full_frame.scan_id', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.detector_id', '_full_frame.array_id', '_full_frame.binary_id'], 11: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 12: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 13: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 14: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 15: ['_diffrn_detector_monolithic.id', '_diffrn_detector_monolithic.diffrn_id', '_diffrn_detector_monolithic.type', '_diffrn_detector_monolithic.details', '_diffrn_detector_monolithic.number_of_axes', '_diffrn_detector_monolithic.layer_thickness'], 16: ['_diffrn_detector_monolithic_element.id', '_diffrn_detector_monolithic_element.detector_id'], 17: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 18: ['_diffrn_data_frame.key', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.detector_element_id']} 706s Fixing item order for ['_diffrn_data_frame.key'] 706s **Tried pullbacks, obtained for diffrn_data_frame {'_diffrn_data_frame.key': [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'], '_diffrn_data_frame.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.scan_id': ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'], '_diffrn_data_frame.detector_element_id': ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1']} 706s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 706s CIF_CORE3.0.06 is a DDLm dictionary 706s Import mode All applied to following frames 706s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 706s COM_VAL1.4.05 is a DDLm dictionary 706s Import mode All applied to following frames 706s [] 706s Loopable cats:[] 706s Expansion list:{} 706s Expansion cat/obj values: {} 706s Keys for categories{} 706s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 706s TEMPL_ATTR1.4.08 is a DDLm dictionary 706s Import mode All applied to following frames 706s [] 706s Loopable cats:[] 706s Expansion list:{} 706s Expansion cat/obj values: {} 706s Keys for categories{} 706s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 706s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 706s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 707s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 707s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 707s Doing full dictionary initialisation 707s Target id: _cell.reciprocal_orthogonal_matrix 707s Target id: _refln.f_complex 707s Found explicit loop category alias: r for refln 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_type_scat 707s Target id: _refln.b_meas 707s Target id: _atom_sites_cartn_transform.mat_12 707s Target id: _geom_hbond.angle_dha 707s Found explicit loop category alias: a for geom_hbond 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_site 707s Target id: _refln.d_spacing 707s Target id: geom_torsion 707s Syntax error at position 1410, line 150102 token =, value = 707s Surrounding text: .atom_site_label_1 = m1.label 707s .atom_site_label_2 *= m2.label 707s .atom_site_label_3 = m3.label 707s 707s Syntax error in method for geom_torsion; leaving as is 707s ("", 'SyntaxError()') 707s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 707s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 707s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 707s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 707s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 707s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 707s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 707s tok = call_errorfunc(self.errorfunc, errtoken, self) 707s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 707s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 707s r = errorfunc(token) 707s ^^^^^^^^^^^^^^^^ 707s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 707s raise SyntaxError 707s None 707s Target id: geom_angle 707s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 707s dmin = ciffile['_geom.bond_distance_min'] 707s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 707s print('names in cat = %s' % repr(__pyallitems)) 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('names in cat -> %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_model_site.label'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range1 = range(len(ciffile[__pycitems[0]])) 707s for i in __loop_range1: 707s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 707s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 707s print('names in cat = %s' % repr(__pyallitems)) 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('names in cat -> %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_model_site.label'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range2 = range(len(ciffile[__pycitems[0]])) 707s for j in __loop_range2: 707s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 707s continue 707s 707s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 707s 707s d1 = numpy.linalg.norm( v1) 707s 707s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 707s continue 707s 707s 707s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 707s 707s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 707s print('names in cat = %s' % repr(__pyallitems)) 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('names in cat -> %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_model_site.label'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range3 = range(len(ciffile[__pycitems[0]])) 707s __loop_range3 = [a for a in __loop_range3 if a > j] 707s for k in __loop_range3: 707s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 707s continue 707s 707s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 707s 707s d2 = numpy.linalg.norm( v2) 707s 707s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 707s continue 707s 707s 707s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 707s 707s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 707s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 707s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 707s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 707s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 707s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 707s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 707s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 707s 707s 707s 707s 707s 707s 707s 707s 707s Target id: _cell.convert_uij_to_betaij 707s Found explicit loop category alias: c for cell 707s Target id: _cell.orthogonal_matrix 707s Found explicit loop category alias: c for cell 707s Target id: _refln.form_factor_table 707s Found explicit loop category alias: r for refln 707s Target id: _geom_contact.distance 707s Found explicit loop category alias: c for geom_contact 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_site 707s Target id: _cell.vector_b 707s Target id: _geom_bond.distance 707s Found explicit loop category alias: b for geom_bond 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_site 707s Target id: _refln.a_meas 707s Target id: _cell.metric_tensor 707s Found explicit loop category alias: c for cell 707s Target id: _atom_type_scat.dispersion_real 707s Found explicit loop category alias: q for atom_type_scat 707s Target id: _refln.f_squared_meas_su 707s Target id: _cell.vector_c 707s Target id: _cell_measurement_refln.hkl 707s Found explicit loop category alias: c for cell_measurement_refln 707s Target id: _atom_sites_cartn_transform.vector 707s Target id: _refln.hkl 707s Found explicit loop category alias: r for refln 707s Target id: _diffrn_standard_refln.hkl 707s Found explicit loop category alias: d for diffrn_standard_refln 707s Target id: _refln.phase_calc 707s Target id: _space_group.crystal_system 707s Target id: _model_site.fract_xyz 707s Found explicit loop category alias: m for model_site 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_site 707s Target id: _refln.a_calc 707s Target id: _atom_sites_cartn_transform.mat_31 707s Target id: _atom_sites_cartn_transform.mat_11 707s Target id: _model_site.radius_bond 707s Found explicit loop category alias: m for model_site 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_type 707s Target id: _diffrn_refln.hkl 707s Found explicit loop category alias: a for diffrn_refln 707s Target id: _space_group_symop.id 707s Target id: _cell.reciprocal_angle_beta 707s Found explicit loop category alias: c for cell 707s Target id: _refine_diff.density_rms 707s Target id: _cell.volume 707s Found explicit loop category alias: c for cell 707s Target id: _atom_sites_fract_transform.vector 707s Found explicit loop category alias: t for atom_sites_fract_transform 707s Target id: _refine_diff.density_max 707s Target id: _refln.f_meas_su 707s Target id: _refln.f_squared_calc 707s Target id: _cell.atomic_mass 707s Target id: _diffrn_reflns.limit_max 707s Found explicit loop category alias: t for diffrn_reflns 707s Target id: _refln.sin_theta_over_lambda 707s Found explicit loop category alias: r for refln 707s Target id: _atom_site_aniso.type_symbol 707s Target id: _model_site.adp_eigen_system 707s Target id: _space_group_symop.r 707s Target id: _cell.reciprocal_length_c 707s Target id: _space_group.multiplicity 707s Target id: _exptl_crystal.colour 707s Target id: _diffrn_reflns.limit_min 707s Found explicit loop category alias: t for diffrn_reflns 707s Target id: _atom_site_aniso.matrix_b 707s Found explicit loop category alias: a for atom_site_aniso 707s Target id: _atom_site.site_symmetry_multiplicity 707s Found explicit loop category alias: a for atom_site 707s Target id: _atom_sites_cartn_transform.mat_13 707s Target id: _refine_ls.r_factor_all 707s Target id: _space_group_symop.t 707s Target id: _reflns.limit_min 707s Found explicit loop category alias: t for reflns 707s Target id: atom_type 707s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 707s typelist = list() 707s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 707s print('names in cat = %s' % repr(__pyallitems)) 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('names in cat -> %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_atom_site.label'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range1 = range(len(ciffile[__pycitems[0]])) 707s for __pi1 in __loop_range1: 707s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 707s if type not in typelist: 707s typelist = drel_runtime.aug_append(typelist,type) 707s 707s 707s 707s for type in copy(typelist): 707s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 707s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 707s 707s 707s 707s Target id: _cell.reciprocal_vector_b 707s Found explicit loop category alias: c for cell 707s Target id: _atom_sites_cartn_transform.mat_23 707s Target id: _refln.b_calc 707s Target id: _atom_sites_cartn_transform.mat_22 707s Target id: _reflns_shell.d_res_limits 707s Found explicit loop category alias: s for reflns_shell 707s Target id: _model_site.type_symbol 707s Target id: _cell.convert_uiso_to_uij 707s Found explicit loop category alias: c for cell 707s Target id: _atom_site.cartn_xyz 707s Found explicit loop category alias: a for atom_site 707s Target id: _atom_sites_cartn_transform.mat_21 707s Target id: _cell.reciprocal_metric_tensor 707s Found explicit loop category alias: c for cell 707s Target id: _refine_diff.density_min 707s Target id: _cell.reciprocal_angle_alpha 707s Found explicit loop category alias: c for cell 707s Target id: _exptl_crystal.f_000 707s Target id: _atom_sites_cartn_transform.matrix 707s Target id: _refln.f_meas 707s Target id: _refln.intensity_calc 707s Target id: _atom_type.radius_contact 707s Target id: _geom_hbond.distance_dh 707s Found explicit loop category alias: g for geom_hbond 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_site 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_site 707s Target id: _space_group_symop.rt 707s Target id: _display_colour.rgb 707s Found explicit loop category alias: c for display_colour 707s Target id: model_site 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_type 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_type 707s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 707s atomlist = list() 707s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 707s print('names in cat = %s' % repr(__pyallitems)) 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('names in cat -> %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_atom_site.label'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range1 = range(len(ciffile[__pycitems[0]])) 707s for __pi1 in __loop_range1: 707s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 707s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 707s 707s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 707s 707s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 707s 707s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 707s 707s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 707s 707s 707s molelist = list() 707s dmin = ciffile['_geom.bond_distance_min'] 707s m = 0 707s n = 0 707s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 707s if m1!=0: 707s continue 707s 707s m = drel_runtime.aug_add(m,1) 707s 707s n = drel_runtime.aug_add(n,1) 707s 707s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 707s 707s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 707s 707s while True: 707s connect = "no" 707s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 707s if m2!=m: 707s continue 707s 707s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 707s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 707s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 707s print('names in cat = %s' % repr(__pyallitems)) 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('names in cat -> %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_space_group_symop.id'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range2 = range(len(ciffile[__pycitems[0]])) 707s for ns in __loop_range2: 707s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 707s bxyz,tran = Closest( axyz,a2,ciffile) 707s 707s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 707s 707s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 707s 707s if d>dmin and d %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_model_site.label'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range1 = range(len(ciffile[__pycitems[0]])) 707s for __pi1 in __loop_range1: 707s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 707s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 707s 707s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 707s print('names in cat = %s' % repr(__pyallitems)) 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('names in cat -> %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_model_site.label'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range2 = range(len(ciffile[__pycitems[0]])) 707s for __pi2 in __loop_range2: 707s if ciffile["_model_site.symop"][__pi2]!='1_555': 707s continue 707s 707s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 707s 707s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 707s 707s label = ciffile["_model_site.label"][__pi2] 707s 707s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 707s print('names in cat = %s' % repr(__pyallitems)) 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('names in cat -> %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_space_group_symop.id'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range3 = range(len(ciffile[__pycitems[0]])) 707s for ns in __loop_range3: 707s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 707s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 707s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 707s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 707s tran = list( StarList([i,j,k])) 707s bxyz = drel_runtime.drel_add(axyz,tran) 707s 707s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 707s 707s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 707s 707s if dradc: 707s continue 707s 707s 707s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 707s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 707s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 707s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 707s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 707s 707s 707s 707s 707s 707s 707s 707s 707s 707s 707s 707s 707s Target id: _atom_type.key 707s Target id: _atom_sites_cartn_transform.mat_32 707s Target id: _atom_type_scat.hi_ang_fox_coeffs 707s Found explicit loop category alias: t for atom_type_scat 707s Target id: geom_bond 707s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 707s dmin = ciffile['_geom.bond_distance_min'] 707s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 707s print('names in cat = %s' % repr(__pyallitems)) 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('names in cat -> %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_model_site.label'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range1 = range(len(ciffile[__pycitems[0]])) 707s for i in __loop_range1: 707s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 707s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 707s print('names in cat = %s' % repr(__pyallitems)) 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('names in cat -> %s' % repr(__pycitems)) 707s if len(__pycitems)==0: 707s __pydummy = ciffile['_model_site.label'] 707s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 707s print('After category creation, names in cat ->' + repr(__pycitems)) 707s 707s __loop_range2 = range(len(ciffile[__pycitems[0]])) 707s for j in __loop_range2: 707s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 707s continue 707s 707s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 707s 707s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 707s continue 707s 707s 707s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 707s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 707s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 707s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 707s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 707s 707s 707s 707s 707s 707s 707s Target id: _atom_sites_fract_transform.matrix 707s Found explicit loop category alias: a for atom_sites_fract_transform 707s Target id: _exptl_crystal_face.hkl 707s Found explicit loop category alias: f for exptl_crystal_face 707s Target id: _atom_sites_cartn_transform.mat_33 707s Target id: _cell.reciprocal_angle_gamma 707s Found explicit loop category alias: c for cell 707s Target id: _diffrn_orient_matrix.ubij 707s Found explicit loop category alias: o for diffrn_orient_matrix 707s Target id: _cell.reciprocal_vector_c 707s Found explicit loop category alias: c for cell 707s Target id: _diffrn_orient_refln.hkl 707s Found explicit loop category alias: a for diffrn_orient_refln 707s Target id: _atom_type_scat.dispersion_imag 707s Found explicit loop category alias: q for atom_type_scat 707s Target id: _atom_site.type_symbol 707s Target id: _model_site.radius_contact 707s Found explicit loop category alias: m for model_site 707s Found category used as item tag: subscribing 707s Set sub_subject to atom_type 707s Target id: _cell.reciprocal_vector_a 707s Found explicit loop category alias: c for cell 707s Target id: _exptl_crystal.density_diffrn 707s Target id: _cell.reciprocal_length_a 707s Target id: _diffrn_reflns_transf_matrix.tij 707s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 707s Target id: _atom_type.number_in_cell 707s Found explicit loop category alias: t for atom_type 707s Target id: _cell.vector_a 707s Target id: _refln.f_squared_meas 707s Target id: _cell.reciprocal_length_b 707s Target id: _model_site.adp_matrix_beta 707s Found explicit loop category alias: m for model_site 707s Set sub_subject to atom_site 707s Set sub_subject to space_group_symop 707s Target id: _atom_site.fract_xyz 707s Found explicit loop category alias: a for atom_site 707s Target id: _atom_type_scat.cromer_mann_coeffs 707s Found explicit loop category alias: t for atom_type_scat 707s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 707s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 707s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 707s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 707s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 707s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 707s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 707s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 707s def Symop (n,t,ciffile): 707s d = drel_runtime.drel_add(t,5) 707s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 707s 707s 707s return Symop 707s 707s Set sub_subject to space_group_symop 707s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 707s def SymEquiv (c,x,ciffile): 707s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 707s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 707s 707s 707s return SymEquiv 707s 707s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 707s def SymLat (s,ciffile): 707s if s[0]==' ': 707s v = StarList([5,5,5]) 707s 707s else: 707s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 707s 707s SymLat = numpy.subtract(v,5) 707s 707s 707s return SymLat 707s 707s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 707s def AtomType (s,ciffile): 707s m = len( s) 707s n = 1 707s 707s if m>1 and s[1] not in '0123456789': 707s n = 2 707s 707s 707s if m>2 and s[2] in '+-': 707s n = 3 707s 707s 707s if m>3 and s[3] in '+-': 707s n = 4 707s 707s 707s AtomType = s[0:n] 707s 707s 707s return AtomType 707s 707s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 707s def SymKey (s,ciffile): 707s if s=='.': 707s n = 1 707s 707s else: 707s n = int( s[0]) 707s 707s SymKey = n 707s 707s 707s return SymKey 707s 707s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 707s .def SeitzFromJones (j,ciffile): 707s joneschrs = "123456xyz/,+- " 707s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 707s 707s axis = 0 707s 707s sign = 1 707s 707s inum = 0 707s 707s for i in range(0,numpy.subtract(len( j),1)+1,1): 707s c = j[i] 707s if c not in joneschrs: 707s print( 'illegal char in symmetry xyz') 707s 707s 707s if c==' ': 707s continue 707s 707s 707s if c==',': 707s axis = drel_runtime.aug_add(axis,1) 707s inum = 0 707s 707s sign = 1 707s 707s 707s elif c=='+': 707s sign = drel_runtime.drel_dot(+1,1) 707s 707s elif c=='-': 707s sign = drel_runtime.drel_dot(-1,1) 707s 707s elif c=='x': 707s s[axis,0] = sign 707s 707s elif c=='y': 707s s[axis,1] = sign 707s 707s elif c=='z': 707s s[axis,2] = sign 707s 707s else: 707s if inum==0: 707s m = int( c) 707s 707s if inum==1 and c!='/': 707s print( 'illegal num in symmetry xyz') 707s 707s 707s if inum==2: 707s n = int( c) 707s if n==5: 707s print( 'illegal translation in symmetry xyz') 707s 707s 707s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 707s 707s sign = 1 707s 707s 707s 707s inum = drel_runtime.aug_add(inum,1) 707s 707s 707s 707s 707s 707s SeitzFromJones = s 707s 707s 707s return SeitzFromJones 707s 707s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 707s def Closest (v,w,ciffile): 707s d = numpy.subtract(v,w) 707s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 707s 707s Closest = list( [drel_runtime.drel_add(v,t),t]) 707s 707s 707s return Closest 707s 707s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 707s _chemical_formula.weight: is_value False provide_value False value '132.07' 707s _cell.length_a: is_value False provide_value False value '11.520(12)' 707s _cell.length_b: is_value False provide_value False value '11.210(11)' 707s _cell.length_c: is_value False provide_value False value '4.920(5)' 707s _cell.angle_alpha: is_value False provide_value False value '90.00000' 707s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 707s _cell.angle_gamma: is_value False provide_value False value '90.00000' 707s _cell.volume: is_value False provide_value False value '635.3' 707s _cell.formula_units_z: is_value False provide_value False value '4' 707s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 707s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 707s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 707s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 707s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 707s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 707s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 707s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 707s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 707s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 707s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 707s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 707s _atom_type_scat.source: is_value False provide_value False value ['Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 707s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 707s _atom_site.fract_x: is_value False provide_value False value ['.5505(5)', '.4009(5)', '.2501(5)', '.4170(7)', '.3145(7)', '.2789(8)', '.3417(9)', '.4445(9)', '.4797(8)', '.4549(7)'] 707s _atom_site.fract_y: is_value False provide_value False value ['.6374(5)', '.5162(5)', '.5707(5)', '.6930(8)', '.6704(8)', '.7488(8)', '.8529(8)', '.8778(9)', '.7975(8)', '.6092(7)'] 707s _atom_site.fract_z: is_value False provide_value False value ['.1605(11)', '.2290(11)', '.6014(13)', '.4954(15)', '.6425(16)', '.8378(17)', '.8859(18)', '.7425(18)', '.5487(17)', '.2873(16)'] 707s _atom_site.u_iso_or_equiv: is_value False provide_value False value ['.035(3)', '.033(3)', '.043(4)', '.029(4)', '.031(5)', '.040(5)', '.045(6)', '.045(6)', '.038(5)', '.029(4)'] 707s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 707s _atom_site.occupancy: is_value False provide_value False value ['1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000', '1.00000'] 707s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 707s _atom_site_aniso.u_11: is_value False provide_value False value ['.029(3)', '.029(3)', '.033(3)', '.028(4)', '.027(4)', '.044(5)', '.057(6)', '.057(6)', '.044(5)', '.029(4)'] 707s _atom_site_aniso.u_22: is_value False provide_value False value ['.033(3)', '.031(3)', '.033(4)', '.036(5)', '.032(5)', '.041(5)', '.034(6)', '.042(5)', '.026(5)', '.028(4)'] 707s _atom_site_aniso.u_33: is_value False provide_value False value ['.043(3)', '.040(3)', '.064(4)', '.023(4)', '.035(5)', '.035(5)', '.045(6)', '.035(5)', '.044(6)', '.031(5)'] 707s _atom_site_aniso.u_12: is_value False provide_value False value ['-.008(3)', '-.008(3)', '-.003(3)', '.000(4)', '.003(4)', '.011(5)', '.014(5)', '.011(5)', '.003(4)', '.005(4)'] 707s _atom_site_aniso.u_13: is_value False provide_value False value ['.017(2)', '.015(2)', '.018(3)', '.005(3)', '.003(3)', '.003(4)', '-.006(4)', '-.002(4)', '-.002(4)', '.006(3)'] 707s _atom_site_aniso.u_23: is_value False provide_value False value ['-.007(2)', '-.010(2)', '-.007(3)', '-.004(3)', '-.007(3)', '-.010(4)', '-.010(4)', '-.010(4)', '-.005(4)', '-.002(3)'] 707s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 707s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 707s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 707s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 707s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 709s 709s _chemical_formula.sum 'C7 H6 O3' 709s _chemical_formula.weight 132.07 709s _symmetry.cell_setting monoclinic 709s _symmetry.space_group_name_H_M P_1_21/a_1 709s _symmetry_space_group_name_Hall -p_2yab 709s loop_ 709s _symmetry_equiv.pos_as_xyz 709s '+x,+y,+z' 709s '1/2-x,1/2+y,-z' 709s '-x,-y,-z' 709s '1/2+x,1/2-y,+z' 709s _cell.length_a 11.520(12) 709s _cell.length_b 11.210(11) 709s _cell.length_c 4.920(5) 709s _cell.angle_alpha 90.00000 709s _cell.angle_beta 90.8331(5) 709s _cell.angle_gamma 90.00000 709s _cell.volume 635.3 709s _cell.formula_units_Z 4 709s _exptl_crystal.density_diffrn 1.444 709s _exptl_crystal.density_meas 1.234 709s _diffrn_radiation.type 'Cu K\a' 709s loop_ 709s _diffrn_radiation_wavelength.id 709s _diffrn_radiation_wavelength.value 709s lambda1 1.5418 709s loop_ 709s _atom_type.symbol 709s _atom_type.oxidation_number 709s _atom_type.atomic_mass 709s _atom_type.number_in_cell 709s O 0 15.999 12 709s C 0 12.011 28 709s H 0 1.008 24 709s loop_ 709s _atom_type_scat.symbol 709s _atom_type_scat.dispersion_real 709s _atom_type_scat.dispersion_imag 709s _atom_type_scat.source 709s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 709s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 709s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 709s loop_ 709s _atom_site.label 709s _atom_site.fract_x 709s _atom_site.fract_y 709s _atom_site.fract_z 709s _atom_site.U_iso_or_equiv 709s _atom_site.adp_type 709s _atom_site.occupancy 709s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 709s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 709s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 709s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 709s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 709s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 709s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 709s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 709s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 709s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 709s loop_ 709s _atom_site_aniso.label 709s _atom_site_aniso.U_11 709s _atom_site_aniso.U_22 709s _atom_site_aniso.U_33 709s _atom_site_aniso.U_12 709s _atom_site_aniso.U_13 709s _atom_site_aniso.U_23 709s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 709s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 709s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 709s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 709s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 709s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 709s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 709s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 709s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 709s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 709s loop_ 709s _model_site.id 709s _model_site.adp_eigen_system 709s [o1 1_555] ? 709s [o2 1_555] ? 709s loop_ 709s _refln.index_h 709s _refln.index_k 709s _refln.index_l 709s _refln.F_meas 709s _refln.F_calc_xtal 709s 0 0 3 26.557 23.993 709s 0 1 1 33.109 32.058 709s 1 1 1 9.008 6.604 709s CIF_CORE3.0.06 is a DDLm dictionary 709s Import mode All applied to following frames 710s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 710s COM_VAL1.4.05 is a DDLm dictionary 710s Import mode All applied to following frames 710s [] 710s Loopable cats:[] 710s Expansion list:{} 710s Expansion cat/obj values: {} 710s Keys for categories{} 710s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 710s TEMPL_ATTR1.4.08 is a DDLm dictionary 710s Import mode All applied to following frames 710s [] 710s Loopable cats:[] 710s Expansion list:{} 710s Expansion cat/obj values: {} 710s Keys for categories{} 710s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 710s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 710s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 710s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 710s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 710s Doing full dictionary initialisation 710s Target id: _cell.reciprocal_orthogonal_matrix 710s Target id: _refln.f_complex 710s Found explicit loop category alias: r for refln 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_type_scat 710s Target id: _refln.b_meas 710s Target id: _atom_sites_cartn_transform.mat_12 710s Target id: _geom_hbond.angle_dha 710s Found explicit loop category alias: a for geom_hbond 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _refln.d_spacing 710s Target id: geom_torsion 710s Syntax error at position 1410, line 156156 token =, value = 710s Surrounding text: .atom_site_label_1 = m1.label 710s .atom_site_label_2 *= m2.label 710s .atom_site_label_3 = m3.label 710s 710s Syntax error in method for geom_torsion; leaving as is 710s ("", 'SyntaxError()') 710s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 710s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 710s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 710s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 710s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 710s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 710s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 710s tok = call_errorfunc(self.errorfunc, errtoken, self) 710s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 710s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 710s r = errorfunc(token) 710s ^^^^^^^^^^^^^^^^ 710s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 710s raise SyntaxError 710s None 710s Target id: geom_angle 710s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 710s dmin = ciffile['_geom.bond_distance_min'] 710s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range1 = range(len(ciffile[__pycitems[0]])) 710s for i in __loop_range1: 710s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 710s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range2 = range(len(ciffile[__pycitems[0]])) 710s for j in __loop_range2: 710s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 710s continue 710s 710s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 710s 710s d1 = numpy.linalg.norm( v1) 710s 710s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 710s continue 710s 710s 710s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 710s 710s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range3 = range(len(ciffile[__pycitems[0]])) 710s __loop_range3 = [a for a in __loop_range3 if a > j] 710s for k in __loop_range3: 710s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 710s continue 710s 710s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 710s 710s d2 = numpy.linalg.norm( v2) 710s 710s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 710s continue 710s 710s 710s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 710s 710s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 710s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 710s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 710s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 710s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 710s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 710s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 710s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 710s 710s 710s 710s 710s 710s 710s 710s 710s Target id: _cell.convert_uij_to_betaij 710s Found explicit loop category alias: c for cell 710s Target id: _cell.orthogonal_matrix 710s Found explicit loop category alias: c for cell 710s Target id: _refln.form_factor_table 710s Found explicit loop category alias: r for refln 710s Target id: _geom_contact.distance 710s Found explicit loop category alias: c for geom_contact 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _cell.vector_b 710s Target id: _geom_bond.distance 710s Found explicit loop category alias: b for geom_bond 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _refln.a_meas 710s Target id: _cell.metric_tensor 710s Found explicit loop category alias: c for cell 710s Target id: _atom_type_scat.dispersion_real 710s Found explicit loop category alias: q for atom_type_scat 710s Target id: _refln.f_squared_meas_su 710s Target id: _cell.vector_c 710s Target id: _cell_measurement_refln.hkl 710s Found explicit loop category alias: c for cell_measurement_refln 710s Target id: _atom_sites_cartn_transform.vector 710s Target id: _refln.hkl 710s Found explicit loop category alias: r for refln 710s Target id: _diffrn_standard_refln.hkl 710s Found explicit loop category alias: d for diffrn_standard_refln 710s Target id: _refln.phase_calc 710s Target id: _space_group.crystal_system 710s Target id: _model_site.fract_xyz 710s Found explicit loop category alias: m for model_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _refln.a_calc 710s Target id: _atom_sites_cartn_transform.mat_31 710s Target id: _atom_sites_cartn_transform.mat_11 710s Target id: _model_site.radius_bond 710s Found explicit loop category alias: m for model_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_type 710s Target id: _diffrn_refln.hkl 710s Found explicit loop category alias: a for diffrn_refln 710s Target id: _space_group_symop.id 710s Target id: _cell.reciprocal_angle_beta 710s Found explicit loop category alias: c for cell 710s Target id: _refine_diff.density_rms 710s Target id: _cell.volume 710s Found explicit loop category alias: c for cell 710s Target id: _atom_sites_fract_transform.vector 710s Found explicit loop category alias: t for atom_sites_fract_transform 710s Target id: _refine_diff.density_max 710s Target id: _refln.f_meas_su 710s Target id: _refln.f_squared_calc 710s Target id: _cell.atomic_mass 710s Target id: _diffrn_reflns.limit_max 710s Found explicit loop category alias: t for diffrn_reflns 710s Target id: _refln.sin_theta_over_lambda 710s Found explicit loop category alias: r for refln 710s Target id: _atom_site_aniso.type_symbol 710s Target id: _model_site.adp_eigen_system 710s Target id: _space_group_symop.r 710s Target id: _cell.reciprocal_length_c 710s Target id: _space_group.multiplicity 710s Target id: _exptl_crystal.colour 710s Target id: _diffrn_reflns.limit_min 710s Found explicit loop category alias: t for diffrn_reflns 710s Target id: _atom_site_aniso.matrix_b 710s Found explicit loop category alias: a for atom_site_aniso 710s Target id: _atom_site.site_symmetry_multiplicity 710s Found explicit loop category alias: a for atom_site 710s Target id: _atom_sites_cartn_transform.mat_13 710s Target id: _refine_ls.r_factor_all 710s Target id: _space_group_symop.t 710s Target id: _reflns.limit_min 710s Found explicit loop category alias: t for reflns 710s Target id: atom_type 710s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 710s typelist = list() 710s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_atom_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range1 = range(len(ciffile[__pycitems[0]])) 710s for __pi1 in __loop_range1: 710s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 710s if type not in typelist: 710s typelist = drel_runtime.aug_append(typelist,type) 710s 710s 710s 710s for type in copy(typelist): 710s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 710s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 710s 710s 710s 710s Target id: _cell.reciprocal_vector_b 710s Found explicit loop category alias: c for cell 710s Target id: _atom_sites_cartn_transform.mat_23 710s Target id: _refln.b_calc 710s Target id: _atom_sites_cartn_transform.mat_22 710s Target id: _reflns_shell.d_res_limits 710s Found explicit loop category alias: s for reflns_shell 710s Target id: _model_site.type_symbol 710s Target id: _cell.convert_uiso_to_uij 710s Found explicit loop category alias: c for cell 710s Target id: _atom_site.cartn_xyz 710s Found explicit loop category alias: a for atom_site 710s Target id: _atom_sites_cartn_transform.mat_21 710s Target id: _cell.reciprocal_metric_tensor 710s Found explicit loop category alias: c for cell 710s Target id: _refine_diff.density_min 710s Target id: _cell.reciprocal_angle_alpha 710s Found explicit loop category alias: c for cell 710s Target id: _exptl_crystal.f_000 710s Target id: _atom_sites_cartn_transform.matrix 710s Target id: _refln.f_meas 710s Target id: _refln.intensity_calc 710s Target id: _atom_type.radius_contact 710s Target id: _geom_hbond.distance_dh 710s Found explicit loop category alias: g for geom_hbond 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_site 710s Target id: _space_group_symop.rt 710s Target id: _display_colour.rgb 710s Found explicit loop category alias: c for display_colour 710s Target id: model_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_type 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_type 710s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 710s atomlist = list() 710s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_atom_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range1 = range(len(ciffile[__pycitems[0]])) 710s for __pi1 in __loop_range1: 710s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 710s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 710s 710s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 710s 710s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 710s 710s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 710s 710s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 710s 710s 710s molelist = list() 710s dmin = ciffile['_geom.bond_distance_min'] 710s m = 0 710s n = 0 710s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 710s if m1!=0: 710s continue 710s 710s m = drel_runtime.aug_add(m,1) 710s 710s n = drel_runtime.aug_add(n,1) 710s 710s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 710s 710s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 710s 710s while True: 710s connect = "no" 710s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 710s if m2!=m: 710s continue 710s 710s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 710s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 710s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_space_group_symop.id'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range2 = range(len(ciffile[__pycitems[0]])) 710s for ns in __loop_range2: 710s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 710s bxyz,tran = Closest( axyz,a2,ciffile) 710s 710s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 710s 710s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 710s 710s if d>dmin and d %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range1 = range(len(ciffile[__pycitems[0]])) 710s for __pi1 in __loop_range1: 710s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 710s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 710s 710s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range2 = range(len(ciffile[__pycitems[0]])) 710s for __pi2 in __loop_range2: 710s if ciffile["_model_site.symop"][__pi2]!='1_555': 710s continue 710s 710s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 710s 710s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 710s 710s label = ciffile["_model_site.label"][__pi2] 710s 710s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_space_group_symop.id'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range3 = range(len(ciffile[__pycitems[0]])) 710s for ns in __loop_range3: 710s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 710s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 710s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 710s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 710s tran = list( StarList([i,j,k])) 710s bxyz = drel_runtime.drel_add(axyz,tran) 710s 710s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 710s 710s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 710s 710s if dradc: 710s continue 710s 710s 710s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 710s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 710s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 710s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 710s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 710s 710s 710s 710s 710s 710s 710s 710s 710s 710s 710s 710s 710s Target id: _atom_type.key 710s Target id: _atom_sites_cartn_transform.mat_32 710s Target id: _atom_type_scat.hi_ang_fox_coeffs 710s Found explicit loop category alias: t for atom_type_scat 710s Target id: geom_bond 710s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 710s dmin = ciffile['_geom.bond_distance_min'] 710s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range1 = range(len(ciffile[__pycitems[0]])) 710s for i in __loop_range1: 710s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 710s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 710s print('names in cat = %s' % repr(__pyallitems)) 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('names in cat -> %s' % repr(__pycitems)) 710s if len(__pycitems)==0: 710s __pydummy = ciffile['_model_site.label'] 710s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 710s print('After category creation, names in cat ->' + repr(__pycitems)) 710s 710s __loop_range2 = range(len(ciffile[__pycitems[0]])) 710s for j in __loop_range2: 710s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 710s continue 710s 710s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 710s 710s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 710s continue 710s 710s 710s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 710s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 710s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 710s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 710s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 710s 710s 710s 710s 710s 710s 710s Target id: _atom_sites_fract_transform.matrix 710s Found explicit loop category alias: a for atom_sites_fract_transform 710s Target id: _exptl_crystal_face.hkl 710s Found explicit loop category alias: f for exptl_crystal_face 710s Target id: _atom_sites_cartn_transform.mat_33 710s Target id: _cell.reciprocal_angle_gamma 710s Found explicit loop category alias: c for cell 710s Target id: _diffrn_orient_matrix.ubij 710s Found explicit loop category alias: o for diffrn_orient_matrix 710s Target id: _cell.reciprocal_vector_c 710s Found explicit loop category alias: c for cell 710s Target id: _diffrn_orient_refln.hkl 710s Found explicit loop category alias: a for diffrn_orient_refln 710s Target id: _atom_type_scat.dispersion_imag 710s Found explicit loop category alias: q for atom_type_scat 710s Target id: _atom_site.type_symbol 710s Target id: _model_site.radius_contact 710s Found explicit loop category alias: m for model_site 710s Found category used as item tag: subscribing 710s Set sub_subject to atom_type 710s Target id: _cell.reciprocal_vector_a 710s Found explicit loop category alias: c for cell 710s Target id: _exptl_crystal.density_diffrn 710s Target id: _cell.reciprocal_length_a 710s Target id: _diffrn_reflns_transf_matrix.tij 710s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 710s Target id: _atom_type.number_in_cell 710s Found explicit loop category alias: t for atom_type 710s Target id: _cell.vector_a 710s Target id: _refln.f_squared_meas 710s Target id: _cell.reciprocal_length_b 710s Target id: _model_site.adp_matrix_beta 710s Found explicit loop category alias: m for model_site 710s Set sub_subject to atom_site 710s Set sub_subject to space_group_symop 710s Target id: _atom_site.fract_xyz 710s Found explicit loop category alias: a for atom_site 710s Target id: _atom_type_scat.cromer_mann_coeffs 710s Found explicit loop category alias: t for atom_type_scat 710s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 710s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 710s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 710s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 710s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 710s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 710s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 710s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 710s def Symop (n,t,ciffile): 710s d = drel_runtime.drel_add(t,5) 710s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 710s 710s 710s return Symop 710s 710s Set sub_subject to space_group_symop 710s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 710s def SymEquiv (c,x,ciffile): 710s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 710s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 710s 710s 710s return SymEquiv 710s 710s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 710s def SymLat (s,ciffile): 710s if s[0]==' ': 710s v = StarList([5,5,5]) 710s 710s else: 710s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 710s 710s SymLat = numpy.subtract(v,5) 710s 710s 710s return SymLat 710s 710s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 710s def AtomType (s,ciffile): 710s m = len( s) 710s n = 1 710s 710s if m>1 and s[1] not in '0123456789': 710s n = 2 710s 710s 710s if m>2 and s[2] in '+-': 710s n = 3 710s 710s 710s if m>3 and s[3] in '+-': 710s n = 4 710s 710s 710s AtomType = s[0:n] 710s 710s 710s return AtomType 710s 710s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 710s def SymKey (s,ciffile): 710s if s=='.': 710s n = 1 710s 710s else: 710s n = int( s[0]) 710s 710s SymKey = n 710s 710s 710s return SymKey 710s 710s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 711s def SeitzFromJones (j,ciffile): 711s joneschrs = "123456xyz/,+- " 711s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 711s 711s axis = 0 711s 711s sign = 1 711s 711s inum = 0 711s 711s for i in range(0,numpy.subtract(len( j),1)+1,1): 711s c = j[i] 711s if c not in joneschrs: 711s print( 'illegal char in symmetry xyz') 711s 711s 711s if c==' ': 711s continue 711s 711s 711s if c==',': 711s axis = drel_runtime.aug_add(axis,1) 711s inum = 0 711s 711s sign = 1 711s 711s 711s elif c=='+': 711s sign = drel_runtime.drel_dot(+1,1) 711s 711s elif c=='-': 711s sign = drel_runtime.drel_dot(-1,1) 711s 711s elif c=='x': 711s s[axis,0] = sign 711s 711s elif c=='y': 711s s[axis,1] = sign 711s 711s elif c=='z': 711s s[axis,2] = sign 711s 711s else: 711s if inum==0: 711s m = int( c) 711s 711s if inum==1 and c!='/': 711s print( 'illegal num in symmetry xyz') 711s 711s 711s if inum==2: 711s n = int( c) 711s if n==5: 711s print( 'illegal translation in symmetry xyz') 711s 711s 711s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 711s 711s sign = 1 711s 711s 711s 711s inum = drel_runtime.aug_add(inum,1) 711s 711s 711s 711s 711s 711s SeitzFromJones = s 711s 711s 711s return SeitzFromJones 711s 711s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 711s def Closest (v,w,ciffile): 711s d = numpy.subtract(v,w) 711s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 711s 711s Closest = list( [drel_runtime.drel_add(v,t),t]) 711s 711s 711s return Closest 711s 711s demo_dic0.1.1 is a DDLm dictionary 711s Import mode All applied to following frames 711s [] 711s Loopable cats:['diffrn_scan_frame', 'array_structure_list_section', 'goniometer_axis', 'diffrn_scan', 'diffrn_detector_element', 'array_data', 'scan_array_data', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_frame_axis', 'diffrn_scan_simple_frames', 'axis', 'detector_axis', 'array_element_size', 'diffrn_detector', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'full_frame', 'diffrn_measurement', 'diffrn_radiation', 'array_structure_list', 'diffrn_refln', 'array_structure', 'diffrn_scan_simple', 'simple_data_axis', 'array_intensities', 'diffrn_data_frame'] 711s Expansion list:{} 711s Expansion cat/obj values: {} 711s Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 711s Doing full dictionary initialisation 711s Target id: _axis.key 711s Target id: diffrn_scan_frame 711s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 711s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 711s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 711s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 711s 711s 711s 711s Target id: array_data 711s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 711s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id'} 711s print('names in cat = %s' % repr(__pyallitems)) 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('names in cat -> %s' % repr(__pycitems)) 711s if len(__pycitems)==0: 711s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('After category creation, names in cat ->' + repr(__pycitems)) 711s 711s __loop_range2 = range(len(ciffile[__pycitems[0]])) 711s for __pi2 in __loop_range2: 711s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 711s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 711s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 711s 711s 711s 711s 711s Target id: _diffrn_scan_simple_frames.id 711s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 711s Target id: _diffrn_detector.number_of_elements 711s Found explicit loop category alias: dd for diffrn_detector 711s Target id: scan_array_data 711s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 711s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 711s print('names in cat = %s' % repr(__pyallitems)) 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('names in cat -> %s' % repr(__pycitems)) 711s if len(__pycitems)==0: 711s __pydummy = ciffile['_'] 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('After category creation, names in cat ->' + repr(__pycitems)) 711s 711s __loop_range1 = range(len(ciffile[__pycitems[0]])) 711s for __pi1 in __loop_range1: 711s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 711s 711s 711s 711s Target id: _diffrn_data_frame.key 711s Found explicit loop category alias: ddf for diffrn_data_frame 711s Target id: _diffrn_data_frame.detector_element_key 711s Target id: _scan_array_data.array_data 711s Found explicit loop category alias: sad for scan_array_data 711s Set sub_subject to diffrn_scan 711s Set sub_subject to diffrn_scan_frame 711s Set sub_subject to full_frame 711s Set sub_subject to array_data 711s Target id: _array_structure_list_axis.id 711s Target id: _diffrn_detector_monolithic_element.key 711s Target id: _diffrn_detector_element.key 711s Target id: _full_frame.id 711s Target id: diffrn_scan_simple_frames 711s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 711s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 711s print('names in cat = %s' % repr(__pyallitems)) 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('names in cat -> %s' % repr(__pycitems)) 711s if len(__pycitems)==0: 711s __pydummy = ciffile['_scan_array_data.scan_id'] 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('After category creation, names in cat ->' + repr(__pycitems)) 711s 711s __loop_range1 = range(len(ciffile[__pycitems[0]])) 711s for __pi1 in __loop_range1: 711s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 711s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 711s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 711s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 711s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 711s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 711s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 711s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 711s 711s 711s 711s 711s Target id: _array_structure_list.id 711s Target id: _axis.vector[2] 711s Target id: _axis.vector[3] 711s Target id: _diffrn_scan_axis.key 711s Target id: simple_array_axis 711s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 711s seen_sets = list() 711s seen_axes = list() 711s coupled_sets = list() 711s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 711s print('names in cat = %s' % repr(__pyallitems)) 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('names in cat -> %s' % repr(__pycitems)) 711s if len(__pycitems)==0: 711s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('After category creation, names in cat ->' + repr(__pycitems)) 711s 711s __loop_range1 = range(len(ciffile[__pycitems[0]])) 711s for __pi1 in __loop_range1: 711s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 711s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 711s 711s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 711s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 711s 711s else: 711s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 711s 711s 711s 711s coupled_axes = list() 711s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 711s print('names in cat = %s' % repr(__pyallitems)) 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('names in cat -> %s' % repr(__pycitems)) 711s if len(__pycitems)==0: 711s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('After category creation, names in cat ->' + repr(__pycitems)) 711s 711s __loop_range2 = range(len(ciffile[__pycitems[0]])) 711s for __pi2 in __loop_range2: 711s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 711s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 711s 711s 711s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.type', '_axis.system', '_axis.offset_convention2', '_axis.equipment_component', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.offset', '_axis.vector', '_axis.id', '_axis.equipment'} 711s print('names in cat = %s' % repr(__pyallitems)) 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('names in cat -> %s' % repr(__pycitems)) 711s if len(__pycitems)==0: 711s __pydummy = ciffile['_axis.id'] 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('After category creation, names in cat ->' + repr(__pycitems)) 711s 711s __loop_range2 = range(len(ciffile[__pycitems[0]])) 711s for __pi2 in __loop_range2: 711s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 711s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 711s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 711s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 711s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 711s 711s 711s 711s 711s Target id: _full_frame.frame_id 711s Target id: _full_frame.scan_id 711s Target id: _axis.vector 711s Target id: _diffrn_scan.number_of_scanned_axes 711s Found explicit loop category alias: ds for diffrn_scan 711s Target id: _simple_array_axis.vector_convention2 711s Found explicit loop category alias: saa for simple_array_axis 711s Target id: _diffrn_scan.frame_id_start 711s Found explicit loop category alias: ds for diffrn_scan 711s Target id: _axis.offset 711s Target id: _diffrn_scan_simple.axis_id 711s Found explicit loop category alias: dss for diffrn_scan_simple 711s Target id: _axis.vector[1] 711s Target id: _axis.offset_convention2 711s Target id: _simple_array_axis.offset_convention2 711s Found explicit loop category alias: saa for simple_array_axis 711s Target id: _diffrn_scan.number_of_detectors 711s Target id: simple_data_axis 711s Set sub_subject to diffrn_scan 711s Set sub_subject to full_frame 711s Set sub_subject to diffrn_scan_simple 711s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 711s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 711s print('names in cat = %s' % repr(__pyallitems)) 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('names in cat -> %s' % repr(__pycitems)) 711s if len(__pycitems)==0: 711s __pydummy = ciffile['_scan_array_data.scan_id'] 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('After category creation, names in cat ->' + repr(__pycitems)) 711s 711s __loop_range1 = range(len(ciffile[__pycitems[0]])) 711s for __pi1 in __loop_range1: 711s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 711s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 711s 711s frame_key = StarList([scan_id,one_frame_id]) 711s 711s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 711s 711s maxprec = 0 711s 711s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 711s print('names in cat = %s' % repr(__pyallitems)) 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('names in cat -> %s' % repr(__pycitems)) 711s if len(__pycitems)==0: 711s __pydummy = ciffile['_array_structure_list.array_id'] 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('After category creation, names in cat ->' + repr(__pycitems)) 711s 711s __loop_range2 = range(len(ciffile[__pycitems[0]])) 711s for __pi2 in __loop_range2: 711s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 711s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 711s precedence = ciffile["_array_structure_list.precedence"][__pi2] 711s 711s maxprec = max( StarList([maxprec,precedence])) 711s 711s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 711s print('names in cat = %s' % repr(__pyallitems)) 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('names in cat -> %s' % repr(__pycitems)) 711s if len(__pycitems)==0: 711s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 711s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 711s print('After category creation, names in cat ->' + repr(__pycitems)) 711s 711s __loop_range3 = range(len(ciffile[__pycitems[0]])) 711s for __pi3 in __loop_range3: 711s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 711s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 711s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 711s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 711s 711s 711s 711s 711s 711s 711s 711s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 711s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 711s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 711s 711s 711s 711s 711s Target id: _diffrn_scan_frame.key 711s Target id: _axis.vector_convention2 711s All recursive calls will set allow_defaults to False 711s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 711s Aliases for _diffrn_detector_monolithic_element.key: [] 711s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 711s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 711s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 711s Aliases for _diffrn_detector_monolithic.id: [] 711s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 711s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 711s Aliases for _diffrn_detector.number_of_elements: [] 711s Executing function for _diffrn_detector.number_of_elements: 711s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 711s Function passed variables 'adscq210-sn457' 711s names in cat = {'_diffrn_detector_element.reference_center_slow', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'} 711s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 711s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 711s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 711s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.diffrn_id', '_diffrn_detector.id', '_diffrn_detector.type'] 711s _diffrn_detector.number_of_axes: is_value False provide_value False value ['4'] 711s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 711s Turning [1] into string 711s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 711s Set _diffrn_detector.number_of_elements to derived value [1] 711s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 711s Source dataname set: {'layer_thickness', 'diffrn_id', 'id', 'gain_setting', 'description', 'make', 'number_of_axes', 'number_of_elements'} 711s Target dataname set: {'id'} 711s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 711s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 711s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 711s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 711s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 711s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 711s Fixing item order for ['_diffrn_detector_monolithic.id'] 711s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 711s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 711s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 711s Aliases for _diffrn_detector_element.key: [] 711s Executing function for _diffrn_detector_element.key: 711s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 711s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 711s Function passed variables 'element1' 'adscq210-sn457' 711s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 711s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 711s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 711s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id']} 711s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 711s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 711s Source dataname set: {'reference_center_units', 'id', 'reference_center_slow', 'detector_id', 'reference_center_fast', 'key'} 711s Target dataname set: {'key', 'detector_id', 'id'} 711s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 711s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 711s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 711s Source dataname set: {'id'} 711s Target dataname set: {'key', 'detector_id', 'id'} 711s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 711s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 711s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 711s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 711s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 711s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 711s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 711s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key']} 711s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 711s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 711s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 713s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id']} 713s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 713s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 713s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 713s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness', '_diffrn_detector.number_of_elements'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.key'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_diffrn_detector_monolithic.id'], 18: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id', '_diffrn_detector_monolithic_element.id']} 713s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 713s **Tried pullbacks, obtained for diffrn_detector_monolithic_element {'_diffrn_detector_monolithic_element.key': [['element1', 'adscq210-sn457']], '_diffrn_detector_monolithic_element.detector_id': ['ADSCQ210-SN457'], '_diffrn_detector_monolithic_element.id': ['ADSCQ210-SN457']} 713s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 713s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 713s p,q = ['ADSCQ210-SN457'] 713s [['element1', 'adscq210-sn457']] 713s CIF_CORE3.0.06 is a DDLm dictionary 713s Import mode All applied to following frames 714s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 714s COM_VAL1.4.05 is a DDLm dictionary 714s Import mode All applied to following frames 714s [] 714s Loopable cats:[] 714s Expansion list:{} 714s Expansion cat/obj values: {} 714s Keys for categories{} 714s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 714s TEMPL_ATTR1.4.08 is a DDLm dictionary 714s Import mode All applied to following frames 714s [] 714s Loopable cats:[] 714s Expansion list:{} 714s Expansion cat/obj values: {} 714s Keys for categories{} 714s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 714s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 714s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 714s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 714s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 714s Doing full dictionary initialisation 714s Target id: _cell.reciprocal_orthogonal_matrix 714s Target id: _refln.f_complex 714s Found explicit loop category alias: r for refln 714s Found category used as item tag: subscribing 714s Set sub_subject to atom_type_scat 714s Target id: _refln.b_meas 714s Target id: _atom_sites_cartn_transform.mat_12 714s Target id: _geom_hbond.angle_dha 714s Found explicit loop category alias: a for geom_hbond 714s Found category used as item tag: subscribing 714s Set sub_subject to atom_site 714s Target id: _refln.d_spacing 714s Target id: geom_torsion 714s Syntax error at position 1410, line 162877 token =, value = 714s Surrounding text: .atom_site_label_1 = m1.label 714s .atom_site_label_2 *= m2.label 714s .atom_site_label_3 = m3.label 714s 714s Syntax error in method for geom_torsion; leaving as is 714s ("", 'SyntaxError()') 714s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 714s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 714s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 714s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 714s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 714s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 714s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 714s tok = call_errorfunc(self.errorfunc, errtoken, self) 714s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 714s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 714s r = errorfunc(token) 714s ^^^^^^^^^^^^^^^^ 714s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 714s raise SyntaxError 714s None 714s Target id: geom_angle 714s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 714s dmin = ciffile['_geom.bond_distance_min'] 714s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 714s print('names in cat = %s' % repr(__pyallitems)) 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('names in cat -> %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_model_site.label'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range1 = range(len(ciffile[__pycitems[0]])) 714s for i in __loop_range1: 714s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 714s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 714s print('names in cat = %s' % repr(__pyallitems)) 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('names in cat -> %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_model_site.label'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range2 = range(len(ciffile[__pycitems[0]])) 714s for j in __loop_range2: 714s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 714s continue 714s 714s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 714s 714s d1 = numpy.linalg.norm( v1) 714s 714s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 714s continue 714s 714s 714s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 714s 714s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 714s print('names in cat = %s' % repr(__pyallitems)) 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('names in cat -> %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_model_site.label'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range3 = range(len(ciffile[__pycitems[0]])) 714s __loop_range3 = [a for a in __loop_range3 if a > j] 714s for k in __loop_range3: 714s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 714s continue 714s 714s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 714s 714s d2 = numpy.linalg.norm( v2) 714s 714s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 714s continue 714s 714s 714s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 714s 714s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 714s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 714s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 714s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 714s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 714s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 714s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 714s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 714s 714s 714s 714s 714s 714s 714s 714s 714s Target id: _cell.convert_uij_to_betaij 714s Found explicit loop category alias: c for cell 714s Target id: _cell.orthogonal_matrix 714s Found explicit loop category alias: c for cell 714s Target id: _refln.form_factor_table 714s Found explicit loop category alias: r for refln 714s Target id: _geom_contact.distance 714s Found explicit loop category alias: c for geom_contact 714s Found category used as item tag: subscribing 714s Set sub_subject to atom_site 714s Target id: _cell.vector_b 714s Target id: _geom_bond.distance 714s Found explicit loop category alias: b for geom_bond 714s Found category used as item tag: subscribing 714s Set sub_subject to atom_site 714s Target id: _refln.a_meas 714s Target id: _cell.metric_tensor 714s Found explicit loop category alias: c for cell 714s Target id: _atom_type_scat.dispersion_real 714s Found explicit loop category alias: q for atom_type_scat 714s Target id: _refln.f_squared_meas_su 714s Target id: _cell.vector_c 714s Target id: _cell_measurement_refln.hkl 714s Found explicit loop category alias: c for cell_measurement_refln 714s Target id: _atom_sites_cartn_transform.vector 714s Target id: _refln.hkl 714s Found explicit loop category alias: r for refln 714s Target id: _diffrn_standard_refln.hkl 714s Found explicit loop category alias: d for diffrn_standard_refln 714s Target id: _refln.phase_calc 714s Target id: _space_group.crystal_system 714s Target id: _model_site.fract_xyz 714s Found explicit loop category alias: m for model_site 714s Found category used as item tag: subscribing 714s Set sub_subject to atom_site 714s Target id: _refln.a_calc 714s Target id: _atom_sites_cartn_transform.mat_31 714s Target id: _atom_sites_cartn_transform.mat_11 714s Target id: _model_site.radius_bond 714s Found explicit loop category alias: m for model_site 714s Found category used as item tag: subscribing 714s Set sub_subject to atom_type 714s Target id: _diffrn_refln.hkl 714s Found explicit loop category alias: a for diffrn_refln 714s Target id: _space_group_symop.id 714s Target id: _cell.reciprocal_angle_beta 714s Found explicit loop category alias: c for cell 714s Target id: _refine_diff.density_rms 714s Target id: _cell.volume 714s Found explicit loop category alias: c for cell 714s Target id: _atom_sites_fract_transform.vector 714s Found explicit loop category alias: t for atom_sites_fract_transform 714s Target id: _refine_diff.density_max 714s Target id: _refln.f_meas_su 714s Target id: _refln.f_squared_calc 714s Target id: _cell.atomic_mass 714s Target id: _diffrn_reflns.limit_max 714s Found explicit loop category alias: t for diffrn_reflns 714s Target id: _refln.sin_theta_over_lambda 714s Found explicit loop category alias: r for refln 714s Target id: _atom_site_aniso.type_symbol 714s Target id: _model_site.adp_eigen_system 714s Target id: _space_group_symop.r 714s Target id: _cell.reciprocal_length_c 714s Target id: _space_group.multiplicity 714s Target id: _exptl_crystal.colour 714s Target id: _diffrn_reflns.limit_min 714s Found explicit loop category alias: t for diffrn_reflns 714s Target id: _atom_site_aniso.matrix_b 714s Found explicit loop category alias: a for atom_site_aniso 714s Target id: _atom_site.site_symmetry_multiplicity 714s Found explicit loop category alias: a for atom_site 714s Target id: _atom_sites_cartn_transform.mat_13 714s Target id: _refine_ls.r_factor_all 714s Target id: _space_group_symop.t 714s Target id: _reflns.limit_min 714s Found explicit loop category alias: t for reflns 714s Target id: atom_type 714s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 714s typelist = list() 714s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 714s print('names in cat = %s' % repr(__pyallitems)) 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('names in cat -> %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_atom_site.label'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range1 = range(len(ciffile[__pycitems[0]])) 714s for __pi1 in __loop_range1: 714s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 714s if type not in typelist: 714s typelist = drel_runtime.aug_append(typelist,type) 714s 714s 714s 714s for type in copy(typelist): 714s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 714s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 714s 714s 714s 714s Target id: _cell.reciprocal_vector_b 714s Found explicit loop category alias: c for cell 714s Target id: _atom_sites_cartn_transform.mat_23 714s Target id: _refln.b_calc 714s Target id: _atom_sites_cartn_transform.mat_22 714s Target id: _reflns_shell.d_res_limits 714s Found explicit loop category alias: s for reflns_shell 714s Target id: _model_site.type_symbol 714s Target id: _cell.convert_uiso_to_uij 714s Found explicit loop category alias: c for cell 714s Target id: _atom_site.cartn_xyz 714s Found explicit loop category alias: a for atom_site 714s Target id: _atom_sites_cartn_transform.mat_21 714s Target id: _cell.reciprocal_metric_tensor 714s Found explicit loop category alias: c for cell 714s Target id: _refine_diff.density_min 714s Target id: _cell.reciprocal_angle_alpha 714s Found explicit loop category alias: c for cell 714s Target id: _exptl_crystal.f_000 714s Target id: _atom_sites_cartn_transform.matrix 714s Target id: _refln.f_meas 714s Target id: _refln.intensity_calc 714s Target id: _atom_type.radius_contact 714s Target id: _geom_hbond.distance_dh 714s Found explicit loop category alias: g for geom_hbond 714s Found category used as item tag: subscribing 714s Set sub_subject to atom_site 714s Found category used as item tag: subscribing 714s Set sub_subject to atom_site 714s Target id: _space_group_symop.rt 714s Target id: _display_colour.rgb 714s Found explicit loop category alias: c for display_colour 714s Target id: model_site 714s Found category used as item tag: subscribing 714s Set sub_subject to atom_type 714s Found category used as item tag: subscribing 714s Set sub_subject to atom_type 714s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 714s atomlist = list() 714s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 714s print('names in cat = %s' % repr(__pyallitems)) 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('names in cat -> %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_atom_site.label'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range1 = range(len(ciffile[__pycitems[0]])) 714s for __pi1 in __loop_range1: 714s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 714s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 714s 714s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 714s 714s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 714s 714s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 714s 714s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 714s 714s 714s molelist = list() 714s dmin = ciffile['_geom.bond_distance_min'] 714s m = 0 714s n = 0 714s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 714s if m1!=0: 714s continue 714s 714s m = drel_runtime.aug_add(m,1) 714s 714s n = drel_runtime.aug_add(n,1) 714s 714s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 714s 714s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 714s 714s while True: 714s connect = "no" 714s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 714s if m2!=m: 714s continue 714s 714s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 714s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 714s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 714s print('names in cat = %s' % repr(__pyallitems)) 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('names in cat -> %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_space_group_symop.id'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range2 = range(len(ciffile[__pycitems[0]])) 714s for ns in __loop_range2: 714s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 714s bxyz,tran = Closest( axyz,a2,ciffile) 714s 714s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 714s 714s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 714s 714s if d>dmin and d %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_model_site.label'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range1 = range(len(ciffile[__pycitems[0]])) 714s for __pi1 in __loop_range1: 714s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 714s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 714s 714s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 714s print('names in cat = %s' % repr(__pyallitems)) 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('names in cat -> %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_model_site.label'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range2 = range(len(ciffile[__pycitems[0]])) 714s for __pi2 in __loop_range2: 714s if ciffile["_model_site.symop"][__pi2]!='1_555': 714s continue 714s 714s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 714s 714s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 714s 714s label = ciffile["_model_site.label"][__pi2] 714s 714s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 714s print('names in cat = %s' % repr(__pyallitems)) 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('names in cat -> %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_space_group_symop.id'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range3 = range(len(ciffile[__pycitems[0]])) 714s for ns in __loop_range3: 714s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 714s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 714s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 714s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 714s tran = list( StarList([i,j,k])) 714s bxyz = drel_runtime.drel_add(axyz,tran) 714s 714s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 714s 714s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 714s 714s if dradc: 714s continue 714s 714s 714s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 714s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 714s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 714s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 714s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 714s 714s 714s 714s 714s 714s 714s 714s 714s 714s 714s 714s 714s Target id: _atom_type.key 714s Target id: _atom_sites_cartn_transform.mat_32 714s Target id: _atom_type_scat.hi_ang_fox_coeffs 714s Found explicit loop category alias: t for atom_type_scat 714s Target id: geom_bond 714s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 714s dmin = ciffile['_geom.bond_distance_min'] 714s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 714s print('names in cat = %s' % repr(__pyallitems)) 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('names in cat -> %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_model_site.label'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range1 = range(len(ciffile[__pycitems[0]])) 714s for i in __loop_range1: 714s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 714s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 714s print('names in cat = %s' % repr(__pyallitems)) 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('names in cat -> %s' % repr(__pycitems)) 714s if len(__pycitems)==0: 714s __pydummy = ciffile['_model_site.label'] 714s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 714s print('After category creation, names in cat ->' + repr(__pycitems)) 714s 714s __loop_range2 = range(len(ciffile[__pycitems[0]])) 714s for j in __loop_range2: 714s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 714s continue 714s 714s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 714s 714s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 714s continue 714s 714s 714s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 714s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 714s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 714s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 714s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 714s 714s 714s 714s 714s 714s 715s Target id: _atom_sites_fract_transform.matrix 715s Found explicit loop category alias: a for atom_sites_fract_transform 715s Target id: _exptl_crystal_face.hkl 715s Found explicit loop category alias: f for exptl_crystal_face 715s Target id: _atom_sites_cartn_transform.mat_33 715s Target id: _cell.reciprocal_angle_gamma 715s Found explicit loop category alias: c for cell 715s Target id: _diffrn_orient_matrix.ubij 715s Found explicit loop category alias: o for diffrn_orient_matrix 715s Target id: _cell.reciprocal_vector_c 715s Found explicit loop category alias: c for cell 715s Target id: _diffrn_orient_refln.hkl 715s Found explicit loop category alias: a for diffrn_orient_refln 715s Target id: _atom_type_scat.dispersion_imag 715s Found explicit loop category alias: q for atom_type_scat 715s Target id: _atom_site.type_symbol 715s Target id: _model_site.radius_contact 715s Found explicit loop category alias: m for model_site 715s Found category used as item tag: subscribing 715s Set sub_subject to atom_type 715s Target id: _cell.reciprocal_vector_a 715s Found explicit loop category alias: c for cell 715s Target id: _exptl_crystal.density_diffrn 715s Target id: _cell.reciprocal_length_a 715s Target id: _diffrn_reflns_transf_matrix.tij 715s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 715s Target id: _atom_type.number_in_cell 715s Found explicit loop category alias: t for atom_type 715s Target id: _cell.vector_a 715s Target id: _refln.f_squared_meas 715s Target id: _cell.reciprocal_length_b 715s Target id: _model_site.adp_matrix_beta 715s Found explicit loop category alias: m for model_site 715s Set sub_subject to atom_site 715s Set sub_subject to space_group_symop 715s Target id: _atom_site.fract_xyz 715s Found explicit loop category alias: a for atom_site 715s Target id: _atom_type_scat.cromer_mann_coeffs 715s Found explicit loop category alias: t for atom_type_scat 715s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 715s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 715s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 715s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 715s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 715s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 715s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 715s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 715s def Symop (n,t,ciffile): 715s d = drel_runtime.drel_add(t,5) 715s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 715s 715s 715s return Symop 715s 715s Set sub_subject to space_group_symop 715s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 715s def SymEquiv (c,x,ciffile): 715s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 715s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 715s 715s 715s return SymEquiv 715s 715s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 715s def SymLat (s,ciffile): 715s if s[0]==' ': 715s v = StarList([5,5,5]) 715s 715s else: 715s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 715s 715s SymLat = numpy.subtract(v,5) 715s 715s 715s return SymLat 715s 715s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 715s def AtomType (s,ciffile): 715s m = len( s) 715s n = 1 715s 715s if m>1 and s[1] not in '0123456789': 715s n = 2 715s 715s 715s if m>2 and s[2] in '+-': 715s n = 3 715s 715s 715s if m>3 and s[3] in '+-': 715s n = 4 715s 715s 715s AtomType = s[0:n] 715s 715s 715s return AtomType 715s 715s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 715s def SymKey (s,ciffile): 715s if s=='.': 715s n = 1 715s 715s else: 715s n = int( s[0]) 715s 715s SymKey = n 715s 715s 715s return SymKey 715s 715s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 718s .def SeitzFromJones (j,ciffile): 718s joneschrs = "123456xyz/,+- " 718s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 718s 718s axis = 0 718s 718s sign = 1 718s 718s inum = 0 718s 718s for i in range(0,numpy.subtract(len( j),1)+1,1): 718s c = j[i] 718s if c not in joneschrs: 718s print( 'illegal char in symmetry xyz') 718s 718s 718s if c==' ': 718s continue 718s 718s 718s if c==',': 718s axis = drel_runtime.aug_add(axis,1) 718s inum = 0 718s 718s sign = 1 718s 718s 718s elif c=='+': 718s sign = drel_runtime.drel_dot(+1,1) 718s 718s elif c=='-': 718s sign = drel_runtime.drel_dot(-1,1) 718s 718s elif c=='x': 718s s[axis,0] = sign 718s 718s elif c=='y': 718s s[axis,1] = sign 718s 718s elif c=='z': 718s s[axis,2] = sign 718s 718s else: 718s if inum==0: 718s m = int( c) 718s 718s if inum==1 and c!='/': 718s print( 'illegal num in symmetry xyz') 718s 718s 718s if inum==2: 718s n = int( c) 718s if n==5: 718s print( 'illegal translation in symmetry xyz') 718s 718s 718s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 718s 718s sign = 1 718s 718s 718s 718s inum = drel_runtime.aug_add(inum,1) 718s 718s 718s 718s 718s 718s SeitzFromJones = s 718s 718s 718s return SeitzFromJones 718s 718s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 718s def Closest (v,w,ciffile): 718s d = numpy.subtract(v,w) 718s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 718s 718s Closest = list( [drel_runtime.drel_add(v,t),t]) 718s 718s 718s return Closest 718s 718s CIF_CORE3.0.06 is a DDLm dictionary 718s Import mode All applied to following frames 718s ['_atom_type_scat.dispersion_imag_cu', '_cell_measurement_refln.index_k', '_atom_site_aniso.u_33', '_diffrn_refln.index_l', '_refln.index_h', '_space_group.name_h-m_ref', '_atom_sites_cartn_transform.mat_12', '_atom_sites_fract_transform.vec_3', '_diffrn_refln.angle_chi', '_diffrn_reflns.limit_l_max', '_reflns.limit_k_min', '_cell.length_c_su', '_atom_site.label_component_1', '_atom_type_scat.cromer_mann_a2', '_reflns.limit_h_min', '_exptl_crystal_face.index_h', '_atom_type_scat.cromer_mann_c', '_atom_site_aniso.b_23_su', '_model_site.display_colour', '_cell_measurement_refln.index_h', '_geom_torsion.atom_site_label_1', '_diffrn_orient_matrix.ub_12', '_diffrn_orient_refln.index_l', '_diffrn_orient_refln.angle_phi', '_atom_type.display_colour', '_atom_site.label_component_5', '_geom_torsion.atom_site_label_3', '_diffrn_orient_matrix.ub_31', '_atom_type_scat.hi_ang_fox_c0', '_atom_site_aniso.b_23', '_atom_sites_cartn_transform.vec_1', '_model_site.symop', '_diffrn_reflns_transf_matrix.11', '_atom_site.cartn_x', '_atom_site_aniso.u_22', '_geom_torsion.site_symmetry_4', '_cell.length_b', '_geom_hbond.site_symmetry_h', '_geom_angle.site_symmetry_2', '_atom_sites_cartn_transform.mat_31', '_atom_site.label_component_0', '_atom_type.element_symbol', '_atom_site.label', '_atom_site.label_component_4', '_atom_sites_cartn_transform.mat_11', '_diffrn_orient_refln.angle_chi', '_cell.length_a', '_geom_angle.site_symmetry_1', '_atom_sites_cartn_transform.vec_3', '_diffrn_standard_refln.index_h', '_geom_bond.atom_site_label_2', '_cell.angle_alpha', '_exptl_crystal_face.diffr_phi', '_atom_site_aniso.u_23_su', '_atom_sites_fract_transform.mat_21', '_space_group.name_schoenflies', '_atom_type_scat.hi_ang_fox_c1', '_geom_torsion.site_symmetry_3', '_atom_type_scat.cromer_mann_a1', '_atom_site.cartn_y', '_geom_bond.site_symmetry_2', '_atom_site_aniso.b_12_su', '_atom_type_scat.dispersion_imag_mo', '_reflns.limit_l_max', '_exptl_crystal_face.index_l', '_diffrn_reflns.limit_h_max', '_cell_measurement_refln.index_l', '_reflns.limit_l_min', '_atom_sites_fract_transform.mat_11', '_cell.angle_beta_su', '_geom_torsion.site_symmetry_1', '_atom_site.cartn_x_su', '_diffrn_refln.angle_kappa', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.u_12_su', '_diffrn_refln.counts_total', '_geom_hbond.site_symmetry_d', '_atom_sites_fract_transform.vec_1', '_atom_site.fract_z', '_atom_site_aniso.b_33_su', '_atom_sites_cartn_transform.mat_13', '_atom_type_scat.cromer_mann_b1', '_atom_site_aniso.u_22_su', '_diffrn_orient_matrix.ub_23', '_diffrn_reflns_transf_matrix.13', '_cell.angle_beta', '_exptl_crystal_face.diffr_psi', '_atom_sites_fract_transform.mat_23', '_atom_type.radius_bond', '_atom_type_scat.cromer_mann_b2', '_atom_site_aniso.b_11_su', '_atom_site.fract_y', '_exptl_crystal_face.diffr_kappa', '_atom_sites_cartn_transform.mat_23', '_atom_site_aniso.b_13_su', '_exptl_crystal_face.diffr_chi', '_atom_type_scat.dispersion_real_mo', '_atom_sites_cartn_transform.mat_22', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.counts_net', '_exptl_crystal_appearance.hue', '_diffrn_reflns_transf_matrix.12', '_display_colour.blue', '_diffrn_orient_refln.index_k', '_atom_site.label_component_6', '_display_colour.green', '_diffrn_orient_matrix.ub_21', '_atom_sites_fract_transform.vec_2', '_refln.index_k', '_diffrn_refln.index_k', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_21', '_geom_contact.atom_site_label_1', '_diffrn_refln.counts_peak', '_atom_site.fract_x_su', '_atom_site.label_component_2', '_atom_type_scat.dispersion_real_cu', '_atom_sites_cartn_transform.vec_2', '_atom_site_aniso.u_11_su', '_diffrn_standard_refln.index_l', '_diffrn_orient_matrix.ub_22', '_diffrn_orient_refln.angle_psi', '_atom_sites_fract_transform.mat_33', '_atom_type.atomic_number', '_atom_type_scat.cromer_mann_a4', '_atom_site.fract_y_su', '_geom_hbond.atom_site_label_h', '_cell.length_c', '_atom_site_aniso.b_22_su', '_atom_sites_fract_transform.mat_32', '_atom_site_aniso.b_33', '_cell.length_b_su', '_geom_bond.atom_site_label_1', '_atom_site.label_component_3', '_atom_site_aniso.u_13_su', '_diffrn_refln.angle_psi', '_atom_sites_fract_transform.mat_22', '_cell.angle_gamma', '_atom_type.atomic_mass', '_atom_type_scat.hi_ang_fox_c3', '_diffrn_reflns_transf_matrix.32', '_geom_hbond.atom_site_label_d', '_cell.angle_gamma_su', '_display_colour.red', '_diffrn_orient_matrix.ub_13', '_display_colour.hue', '_atom_site.fract_z_su', '_atom_site.cartn_z', '_diffrn_orient_refln.angle_theta', '_diffrn_orient_matrix.ub_11', '_diffrn_orient_refln.angle_omega', '_atom_type_scat.cromer_mann_b4', '_diffrn_orient_matrix.ub_33', '_geom_torsion.atom_site_label_4', '_diffrn_orient_matrix.ub_32', '_diffrn_reflns.limit_k_min', '_reflns.limit_h_max', '_diffrn_orient_refln.angle_kappa', '_atom_sites_cartn_transform.mat_32', '_diffrn_refln.angle_phi', '_geom_angle.site_symmetry_3', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.index_h', '_atom_site_aniso.b_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_diffrn_reflns.limit_l_min', '_atom_site_aniso.b_12', '_diffrn_reflns.limit_k_max', '_diffrn_reflns_transf_matrix.33', '_diffrn_reflns.limit_h_min', '_diffrn_standard_refln.index_k', '_geom_hbond.site_symmetry_a', '_atom_site.fract_x', '_geom_hbond.atom_site_label_a', '_atom_type_scat.hi_ang_fox_c2', '_diffrn_reflns_transf_matrix.31', '_atom_site_aniso.u_12', '_atom_site_aniso.u_13', '_refln.index_l', '_atom_site_aniso.b_11', '_diffrn_reflns_transf_matrix.22', '_exptl_crystal_face.index_k', '_geom_angle.atom_site_label_3', '_atom_site_aniso.b_22', '_diffrn_orient_refln.index_h', '_diffrn_refln.counts_bg_2', '_atom_site_aniso.u_11', '_diffrn_refln.angle_theta', '_geom_torsion.site_symmetry_2', '_atom_sites_fract_transform.mat_12', '_geom_contact.atom_site_label_2', '_geom_angle.atom_site_label_1', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.23', '_diffrn_reflns_transf_matrix.21', '_cell.length_a_su', '_atom_site.cartn_y_su', '_atom_site.cartn_z_su', '_atom_site_aniso.u_23', '_atom_type.electron_count', '_geom_torsion.atom_site_label_2', '_cell.angle_alpha_su', '_geom_bond.site_symmetry_1', '_geom_contact.site_symmetry_2', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.u_33_su', '_reflns.limit_k_max', '_diffrn_refln.angle_omega'] 718s COM_VAL1.4.05 is a DDLm dictionary 718s Import mode All applied to following frames 718s [] 718s Loopable cats:[] 718s Expansion list:{} 718s Expansion cat/obj values: {} 718s Keys for categories{} 718s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_enum.cif to cached dictionaries 718s TEMPL_ATTR1.4.08 is a DDLm dictionary 718s Import mode All applied to following frames 718s [] 718s Loopable cats:[] 718s Expansion list:{} 718s Expansion cat/obj values: {} 718s Keys for categories{} 718s Added file:///tmp/autopkgtest.Q0lQjn/build.xgH/src/dictionaries/templ_attr.cif to cached dictionaries 718s Loopable cats:['audit_contact_author', 'space_group_generator', 'geom_torsion', 'geom_angle', 'diffrn_reflns_class', 'space_group_wyckoff', 'reflns_shell', 'diffrn_attenuator', 'diffrn_radiation_wavelength', 'audit_author', 'geom_hbond', 'journal_index', 'diffrn_standard_refln', 'reflns_scale', 'atom_site_aniso', 'atom_site', 'cell_measurement_refln', 'citation_editor', 'diffrn_refln', 'atom_type', 'valence_ref', 'display_colour', 'publ_author', 'audit_link', 'reflns_class', 'valence_param', 'model_site', 'refln', 'chemical_conn_bond', 'publ_body', 'publ_contact_author', 'geom_contact', 'chemical_conn_atom', 'exptl_crystal_face', 'geom_bond', 'diffrn_orient_refln', 'citation', 'diffrn_scale_group', 'refine_ls_class', 'citation_author', 'atom_type_scat', 'space_group_symop', 'publ_manuscript_incl_extra'] 718s Expansion list:{'atom_site': ['atom_site_aniso'], 'atom_type': ['atom_type_scat']} 718s Expansion cat/obj values: {('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'hi_ang_fox_c3'): ['_atom_type_scat.hi_ang_Fox_c3'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c2'): ['_atom_type_scat.hi_ang_Fox_c2'], ('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs']} 718s Keys for categories{'audit_contact_author': [['_audit_contact_author.name']], 'space_group_generator': [['_space_group_generator.key']], 'geom_torsion': [['_geom_torsion.atom_site_label_1', '_geom_torsion.atom_site_label_2', '_geom_torsion.atom_site_label_3', '_geom_torsion.atom_site_label_4', '_geom_torsion.site_symmetry_1', '_geom_torsion.site_symmetry_2', '_geom_torsion.site_symmetry_3', '_geom_torsion.site_symmetry_4']], 'geom_angle': [['_geom_angle.atom_site_label_1', '_geom_angle.atom_site_label_2', '_geom_angle.atom_site_label_3', '_geom_angle.site_symmetry_1', '_geom_angle.site_symmetry_2', '_geom_angle.site_symmetry_3']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'audit_author': [['_audit_author.name']], 'geom_hbond': [['_geom_hbond.atom_site_label_D', '_geom_hbond.atom_site_label_H', '_geom_hbond.atom_site_label_A', '_geom_hbond.site_symmetry_D', '_geom_hbond.site_symmetry_H', '_geom_hbond.site_symmetry_A']], 'journal_index': [['_journal_index.id']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'reflns_scale': [['_reflns_scale.group_code']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'valence_ref': [['_valence_ref.id']], 'display_colour': [['_display_colour.hue']], 'publ_author': [['_publ_author.name']], 'audit_link': [['_audit_link.block_code']], 'reflns_class': [['_reflns_class.code']], 'valence_param': [['_valence_param.id']], 'model_site': [['_model_site.label', '_model_site.symop']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'publ_body': [['_publ_body.label']], 'publ_contact_author': [['_publ_contact_author.name']], 'geom_contact': [['_geom_contact.atom_site_label_1', '_geom_contact.atom_site_label_2', '_geom_contact.site_symmetry_1', '_geom_contact.site_symmetry_2']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'citation': [['_citation.id']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], 'refine_ls_class': [['_refine_ls_class.code']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'space_group_symop': [['_space_group_symop.id']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']]} 718s Doing full dictionary initialisation 718s Target id: _cell.reciprocal_orthogonal_matrix 718s Target id: _refln.f_complex 718s Found explicit loop category alias: r for refln 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_type_scat 718s Target id: _refln.b_meas 718s Target id: _atom_sites_cartn_transform.mat_12 718s Target id: _geom_hbond.angle_dha 718s Found explicit loop category alias: a for geom_hbond 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _refln.d_spacing 718s Target id: geom_torsion 718s Syntax error at position 1410, line 168931 token =, value = 718s Surrounding text: .atom_site_label_1 = m1.label 718s .atom_site_label_2 *= m2.label 718s .atom_site_label_3 = m3.label 718s 718s Syntax error in method for geom_torsion; leaving as is 718s ("", 'SyntaxError()') 718s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 718s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 718s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 718s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 718s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 718s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 718s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 718s tok = call_errorfunc(self.errorfunc, errtoken, self) 718s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 718s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 718s r = errorfunc(token) 718s ^^^^^^^^^^^^^^^^ 718s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 718s raise SyntaxError 718s None 718s Target id: geom_angle 718s WARNING: no assignment to __dreltarget in 'geom_angle' (this is OK for category methods) 718s dmin = ciffile['_geom.bond_distance_min'] 718s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range1 = range(len(ciffile[__pycitems[0]])) 718s for i in __loop_range1: 718s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 718s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range2 = range(len(ciffile[__pycitems[0]])) 718s for j in __loop_range2: 718s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 718s continue 718s 718s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 718s 718s d1 = numpy.linalg.norm( v1) 718s 718s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 718s continue 718s 718s 718s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 718s 718s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range3 = range(len(ciffile[__pycitems[0]])) 718s __loop_range3 = [a for a in __loop_range3 if a > j] 718s for k in __loop_range3: 718s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 718s continue 718s 718s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 718s 718s d2 = numpy.linalg.norm( v2) 718s 718s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 718s continue 718s 718s 718s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 718s 718s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 718s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 718s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 718s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 718s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 718s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 718s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 718s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 718s 718s 718s 718s 718s 718s 718s 718s 718s Target id: _cell.convert_uij_to_betaij 718s Found explicit loop category alias: c for cell 718s Target id: _cell.orthogonal_matrix 718s Found explicit loop category alias: c for cell 718s Target id: _refln.form_factor_table 718s Found explicit loop category alias: r for refln 718s Target id: _geom_contact.distance 718s Found explicit loop category alias: c for geom_contact 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _cell.vector_b 718s Target id: _geom_bond.distance 718s Found explicit loop category alias: b for geom_bond 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _refln.a_meas 718s Target id: _cell.metric_tensor 718s Found explicit loop category alias: c for cell 718s Target id: _atom_type_scat.dispersion_real 718s Found explicit loop category alias: q for atom_type_scat 718s Target id: _refln.f_squared_meas_su 718s Target id: _cell.vector_c 718s Target id: _cell_measurement_refln.hkl 718s Found explicit loop category alias: c for cell_measurement_refln 718s Target id: _atom_sites_cartn_transform.vector 718s Target id: _refln.hkl 718s Found explicit loop category alias: r for refln 718s Target id: _diffrn_standard_refln.hkl 718s Found explicit loop category alias: d for diffrn_standard_refln 718s Target id: _refln.phase_calc 718s Target id: _space_group.crystal_system 718s Target id: _model_site.fract_xyz 718s Found explicit loop category alias: m for model_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _refln.a_calc 718s Target id: _atom_sites_cartn_transform.mat_31 718s Target id: _atom_sites_cartn_transform.mat_11 718s Target id: _model_site.radius_bond 718s Found explicit loop category alias: m for model_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_type 718s Target id: _diffrn_refln.hkl 718s Found explicit loop category alias: a for diffrn_refln 718s Target id: _space_group_symop.id 718s Target id: _cell.reciprocal_angle_beta 718s Found explicit loop category alias: c for cell 718s Target id: _refine_diff.density_rms 718s Target id: _cell.volume 718s Found explicit loop category alias: c for cell 718s Target id: _atom_sites_fract_transform.vector 718s Found explicit loop category alias: t for atom_sites_fract_transform 718s Target id: _refine_diff.density_max 718s Target id: _refln.f_meas_su 718s Target id: _refln.f_squared_calc 718s Target id: _cell.atomic_mass 718s Target id: _diffrn_reflns.limit_max 718s Found explicit loop category alias: t for diffrn_reflns 718s Target id: _refln.sin_theta_over_lambda 718s Found explicit loop category alias: r for refln 718s Target id: _atom_site_aniso.type_symbol 718s Target id: _model_site.adp_eigen_system 718s Target id: _space_group_symop.r 718s Target id: _cell.reciprocal_length_c 718s Target id: _space_group.multiplicity 718s Target id: _exptl_crystal.colour 718s Target id: _diffrn_reflns.limit_min 718s Found explicit loop category alias: t for diffrn_reflns 718s Target id: _atom_site_aniso.matrix_b 718s Found explicit loop category alias: a for atom_site_aniso 718s Target id: _atom_site.site_symmetry_multiplicity 718s Found explicit loop category alias: a for atom_site 718s Target id: _atom_sites_cartn_transform.mat_13 718s Target id: _refine_ls.r_factor_all 718s Target id: _space_group_symop.t 718s Target id: _reflns.limit_min 718s Found explicit loop category alias: t for reflns 718s Target id: atom_type 718s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 718s typelist = list() 718s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_atom_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range1 = range(len(ciffile[__pycitems[0]])) 718s for __pi1 in __loop_range1: 718s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 718s if type not in typelist: 718s typelist = drel_runtime.aug_append(typelist,type) 718s 718s 718s 718s for type in copy(typelist): 718s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 718s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 718s 718s 718s 718s Target id: _cell.reciprocal_vector_b 718s Found explicit loop category alias: c for cell 718s Target id: _atom_sites_cartn_transform.mat_23 718s Target id: _refln.b_calc 718s Target id: _atom_sites_cartn_transform.mat_22 718s Target id: _reflns_shell.d_res_limits 718s Found explicit loop category alias: s for reflns_shell 718s Target id: _model_site.type_symbol 718s Target id: _cell.convert_uiso_to_uij 718s Found explicit loop category alias: c for cell 718s Target id: _atom_site.cartn_xyz 718s Found explicit loop category alias: a for atom_site 718s Target id: _atom_sites_cartn_transform.mat_21 718s Target id: _cell.reciprocal_metric_tensor 718s Found explicit loop category alias: c for cell 718s Target id: _refine_diff.density_min 718s Target id: _cell.reciprocal_angle_alpha 718s Found explicit loop category alias: c for cell 718s Target id: _exptl_crystal.f_000 718s Target id: _atom_sites_cartn_transform.matrix 718s Target id: _refln.f_meas 718s Target id: _refln.intensity_calc 718s Target id: _atom_type.radius_contact 718s Target id: _geom_hbond.distance_dh 718s Found explicit loop category alias: g for geom_hbond 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_site 718s Target id: _space_group_symop.rt 718s Target id: _display_colour.rgb 718s Found explicit loop category alias: c for display_colour 718s Target id: model_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_type 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_type 718s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 718s atomlist = list() 718s __pyallitems = {'_atom_site.U_equiv_geom_mean', '_atom_site_aniso.U_13', '_atom_site_aniso.B_12_su', '_atom_site_aniso.B_23_su', '_atom_site.label_component_6', '_atom_site.refinement_flags_posn', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Wyckoff_symbol', '_atom_site.Cartn_y_su', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_22', '_atom_site.refinement_flags', '_atom_site.Cartn_xyz', '_atom_site.occupancy', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_11_su', '_atom_site.U_equiv_geom_mean_su', '_atom_site.occupancy_su', '_atom_site.restraints', '_atom_site.label_component_1', '_atom_site.calc_attached_atom', '_atom_site.label_component_2', '_atom_site.fract_x_su', '_atom_site_aniso.U_33_su', '_atom_site.description', '_atom_site_aniso.B_12', '_atom_site_aniso.U_23', '_atom_site.disorder_group', '_atom_site_aniso.U_22', '_atom_site.type_symbol', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_11', '_atom_site.fract_x', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site.label_component_5', '_atom_site_aniso.ratio', '_atom_site.Cartn_y', '_atom_site.fract_y_su', '_atom_site_aniso.U_13_su', '_atom_site_aniso.matrix_U', '_atom_site.Cartn_x_su', '_atom_site_aniso.U_22_su', '_atom_site.refinement_flags_adp', '_atom_site.label_component_3', '_atom_site.attached_hydrogens', '_atom_site.Cartn_z_su', '_atom_site.site_symmetry_multiplicity', '_atom_site_aniso.U_33', '_atom_site.fract_z', '_atom_site.B_iso_or_equiv_su', '_atom_site_aniso.B_33', '_atom_site.Cartn_z', '_atom_site.adp_type', '_atom_site_aniso.B_23', '_atom_site.calc_flag', '_atom_site.U_iso_or_equiv', '_atom_site_aniso.B_13', '_atom_site.tensor_beta', '_atom_site.disorder_assembly', '_atom_site.fract_y', '_atom_site_aniso.B_13_su', '_atom_site.fract_z_su', '_atom_site.chemical_conn_number', '_atom_site.B_iso_or_equiv', '_atom_site.fract_xyz', '_atom_site.Cartn_x', '_atom_site.refinement_flags_occupancy', '_atom_site.U_iso_or_equiv_su', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.matrix_B', '_atom_site_aniso.U_11', '_atom_site_aniso.U_12', '_atom_site.label', '_atom_site.site_symmetry_order', '_atom_site.label_component_4', '_atom_site.B_equiv_geom_mean'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_atom_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range1 = range(len(ciffile[__pycitems[0]])) 718s for __pi1 in __loop_range1: 718s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 718s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 718s 718s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 718s 718s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 718s 718s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 718s 718s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 718s 718s 718s molelist = list() 718s dmin = ciffile['_geom.bond_distance_min'] 718s m = 0 718s n = 0 718s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 718s if m1!=0: 718s continue 718s 718s m = drel_runtime.aug_add(m,1) 718s 718s n = drel_runtime.aug_add(n,1) 718s 718s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 718s 718s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 718s 718s while True: 718s connect = "no" 718s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 718s if m2!=m: 718s continue 718s 718s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 718s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 718s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_space_group_symop.id'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range2 = range(len(ciffile[__pycitems[0]])) 718s for ns in __loop_range2: 718s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 718s bxyz,tran = Closest( axyz,a2,ciffile) 718s 718s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 718s 718s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 718s 718s if d>dmin and d %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range1 = range(len(ciffile[__pycitems[0]])) 718s for __pi1 in __loop_range1: 718s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 718s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 718s 718s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range2 = range(len(ciffile[__pycitems[0]])) 718s for __pi2 in __loop_range2: 718s if ciffile["_model_site.symop"][__pi2]!='1_555': 718s continue 718s 718s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 718s 718s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 718s 718s label = ciffile["_model_site.label"][__pi2] 718s 718s __pyallitems = {'_space_group_symop.T', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.id', '_space_group_symop.operation_xyz', '_space_group_symop.RT', '_space_group_symop.operation_description'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_space_group_symop.id'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range3 = range(len(ciffile[__pycitems[0]])) 718s for ns in __loop_range3: 718s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],ciffile["_model_site.fract_xyz"][__pi2]),ciffile["_space_group_symop.t"][ns]) 718s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 718s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 718s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 718s tran = list( StarList([i,j,k])) 718s bxyz = drel_runtime.drel_add(axyz,tran) 718s 718s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 718s 718s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 718s 718s if dradc: 718s continue 718s 718s 718s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 718s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 718s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 718s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 718s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 718s 718s 718s 718s 718s 718s 718s 718s 718s 718s 718s 718s 718s Target id: _atom_type.key 718s Target id: _atom_sites_cartn_transform.mat_32 718s Target id: _atom_type_scat.hi_ang_fox_coeffs 718s Found explicit loop category alias: t for atom_type_scat 718s Target id: geom_bond 718s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 718s dmin = ciffile['_geom.bond_distance_min'] 718s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range1 = range(len(ciffile[__pycitems[0]])) 718s for i in __loop_range1: 718s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 718s __pyallitems = {'_model_site.adp_matrix_beta', '_model_site.radius_contact', '_model_site.mole_index', '_model_site.label', '_model_site.display_colour', '_model_site.adp_eigen_system', '_model_site.Cartn_xyz', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.index', '_model_site.symop'} 718s print('names in cat = %s' % repr(__pyallitems)) 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('names in cat -> %s' % repr(__pycitems)) 718s if len(__pycitems)==0: 718s __pydummy = ciffile['_model_site.label'] 718s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 718s print('After category creation, names in cat ->' + repr(__pycitems)) 718s 718s __loop_range2 = range(len(ciffile[__pycitems[0]])) 718s for j in __loop_range2: 718s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 718s continue 718s 718s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 718s 718s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 718s continue 718s 718s 718s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 718s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 718s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 718s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 718s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 718s 718s 718s 718s 718s 718s 718s Target id: _atom_sites_fract_transform.matrix 718s Found explicit loop category alias: a for atom_sites_fract_transform 718s Target id: _exptl_crystal_face.hkl 718s Found explicit loop category alias: f for exptl_crystal_face 718s Target id: _atom_sites_cartn_transform.mat_33 718s Target id: _cell.reciprocal_angle_gamma 718s Found explicit loop category alias: c for cell 718s Target id: _diffrn_orient_matrix.ubij 718s Found explicit loop category alias: o for diffrn_orient_matrix 718s Target id: _cell.reciprocal_vector_c 718s Found explicit loop category alias: c for cell 718s Target id: _diffrn_orient_refln.hkl 718s Found explicit loop category alias: a for diffrn_orient_refln 718s Target id: _atom_type_scat.dispersion_imag 718s Found explicit loop category alias: q for atom_type_scat 718s Target id: _atom_site.type_symbol 718s Target id: _model_site.radius_contact 718s Found explicit loop category alias: m for model_site 718s Found category used as item tag: subscribing 718s Set sub_subject to atom_type 718s Target id: _cell.reciprocal_vector_a 718s Found explicit loop category alias: c for cell 718s Target id: _exptl_crystal.density_diffrn 718s Target id: _cell.reciprocal_length_a 718s Target id: _diffrn_reflns_transf_matrix.tij 718s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 718s Target id: _atom_type.number_in_cell 718s Found explicit loop category alias: t for atom_type 718s Target id: _cell.vector_a 718s Target id: _refln.f_squared_meas 718s Target id: _cell.reciprocal_length_b 718s Target id: _model_site.adp_matrix_beta 718s Found explicit loop category alias: m for model_site 718s Set sub_subject to atom_site 718s Set sub_subject to space_group_symop 718s Target id: _atom_site.fract_xyz 718s Found explicit loop category alias: a for atom_site 718s Target id: _atom_type_scat.cromer_mann_coeffs 718s Found explicit loop category alias: t for atom_type_scat 718s Keyed packet: ['Evaluation', "\n Function Symop( n :[Single, Integer], # symmetry equivalent site number\n t :[List , Integer]) { # cell translation vector\n \n d = t + 5\n Symop = `n` + '_' + `d[0]` + `d[1]` + `d[2]`\n }"] 718s Keyed packet: ['Evaluation', '\n Function SymEquiv( c :[Single, Symop], # symop string n_pqr\n x :[Matrix, Real] ){ # fract coordinate vector\n \n s = space_group_symop [ SymKey( c ) ]\n SymEquiv = s.R * x + s.T + SymLat( c )\n }'] 718s Keyed packet: ['Evaluation', "\n Function SymLat( s :[Single, Symop]) { # symop string\n \n If (s[0] == ' ') v = [ 5, 5, 5 ]\n Else v = [ AtoI(s[2]), AtoI(s[3]), AtoI(s[4]) ]\n \n SymLat = v - 5\n }"] 718s Keyed packet: ['Evaluation', "\n Function AtomType( s :[Single, Code]) { # atom label\n \n m = Len(s)\n n = 1\n If (m > 1 and s[1] not in '0123456789') n = 2\n If (m > 2 and s[2] in '+-' ) n = 3\n If (m > 3 and s[3] in '+-' ) n = 4\n \n AtomType = s[0:n]\n }"] 718s Keyed packet: ['Evaluation', "\n Function SymKey( s :[Single, Symop]) { # symop string\n \n If (s == '.') n = 1\n Else n = AtoI(s[0])\n \n SymKey = n # index from 1\n }"] 718s Keyed packet: ['Evaluation', '\n Function SeitzFromJones( j :[Single, Text]) { # Jones symmetry notation\n \n joneschrs = "123456xyz/,+- "\n s = Matrix([[0,0,0,0],[0,0,0,0],[0,0,0,0],[0,0,0,1]])\n axis = 0\n sign = 1\n inum = 0\n \n do i=0,Len(j)-1 {\n c = j[i]\n If (c not in joneschrs) print \'illegal char in symmetry xyz\'\n \n If (c == \' \') Next\n If (c == \',\') {\n axis += 1\n inum = 0\n sign = 1\n }\n Else If (c == \'+\') sign = +1\n Else If (c == \'-\') sign = -1\n Else If (c == \'x\') s[axis,0] = sign\n Else If (c == \'y\') s[axis,1] = sign\n Else If (c == \'z\') s[axis,2] = sign\n Else {\n If (inum == 0) m = AtoI(c)\n If (inum == 1 and c != \'/\') print \'illegal num in symmetry xyz\'\n If (inum == 2) {\n n = AtoI(c)\n If(n == 5) print \'illegal translation in symmetry xyz\'\n s[axis,3] = Mod(10.+ Float(sign*m)/Float(n), 1.)\n sign = 1\n }\n inum += 1\n } }\n SeitzFromJones = s\n }'] 718s Keyed packet: ['Evaluation', '\n Function Closest( v :[Matrix, Real], # coord vector to be cell translated\n w :[Matrix, Real]) { # target vector\n \n d = v - w\n t = Int( Mod( 99.5 + d, 1.0 ) - d )\n \n Closest = List ( v+t, t )\n }'] 718s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 718s def Symop (n,t,ciffile): 718s d = drel_runtime.drel_add(t,5) 718s Symop = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_add(str( n),'_'),str( d[0])),str( d[1])),str( d[2])) 718s 718s 718s return Symop 718s 718s Set sub_subject to space_group_symop 718s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 718s def SymEquiv (c,x,ciffile): 718s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 718s SymEquiv = drel_runtime.drel_add(drel_runtime.drel_add(drel_runtime.drel_dot(getattr(s,'_space_group_symop.R'),x),getattr(s,'_space_group_symop.T')),SymLat( c,ciffile)) 718s 718s 718s return SymEquiv 718s 718s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 718s def SymLat (s,ciffile): 718s if s[0]==' ': 718s v = StarList([5,5,5]) 718s 718s else: 718s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 718s 718s SymLat = numpy.subtract(v,5) 718s 718s 718s return SymLat 718s 718s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 718s def AtomType (s,ciffile): 718s m = len( s) 718s n = 1 718s 718s if m>1 and s[1] not in '0123456789': 718s n = 2 718s 718s 718s if m>2 and s[2] in '+-': 718s n = 3 718s 718s 718s if m>3 and s[3] in '+-': 718s n = 4 718s 718s 718s AtomType = s[0:n] 718s 718s 718s return AtomType 718s 718s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 718s def SymKey (s,ciffile): 718s if s=='.': 718s n = 1 718s 718s else: 718s n = int( s[0]) 718s 718s SymKey = n 718s 718s 718s return SymKey 718s 718s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 719s def SeitzFromJones (j,ciffile): 719s joneschrs = "123456xyz/,+- " 719s s = numpy.matrix( StarList([StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,0]),StarList([0,0,0,1])])).astype('float64') 719s 719s axis = 0 719s 719s sign = 1 719s 719s inum = 0 719s 719s for i in range(0,numpy.subtract(len( j),1)+1,1): 719s c = j[i] 719s if c not in joneschrs: 719s print( 'illegal char in symmetry xyz') 719s 719s 719s if c==' ': 719s continue 719s 719s 719s if c==',': 719s axis = drel_runtime.aug_add(axis,1) 719s inum = 0 719s 719s sign = 1 719s 719s 719s elif c=='+': 719s sign = drel_runtime.drel_dot(+1,1) 719s 719s elif c=='-': 719s sign = drel_runtime.drel_dot(-1,1) 719s 719s elif c=='x': 719s s[axis,0] = sign 719s 719s elif c=='y': 719s s[axis,1] = sign 719s 719s elif c=='z': 719s s[axis,2] = sign 719s 719s else: 719s if inum==0: 719s m = int( c) 719s 719s if inum==1 and c!='/': 719s print( 'illegal num in symmetry xyz') 719s 719s 719s if inum==2: 719s n = int( c) 719s if n==5: 719s print( 'illegal translation in symmetry xyz') 719s 719s 719s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 719s 719s sign = 1 719s 719s 719s 719s inum = drel_runtime.aug_add(inum,1) 719s 719s 719s 719s 719s 719s SeitzFromJones = s 719s 719s 719s return SeitzFromJones 719s 719s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 719s def Closest (v,w,ciffile): 719s d = numpy.subtract(v,w) 719s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 719s 719s Closest = list( [drel_runtime.drel_add(v,t),t]) 719s 719s 719s return Closest 719s 719s demo_dic0.1.1 is a DDLm dictionary 719s Import mode All applied to following frames 719s [] 719s Loopable cats:['diffrn_scan_frame', 'array_structure_list_section', 'goniometer_axis', 'diffrn_scan', 'diffrn_detector_element', 'array_data', 'scan_array_data', 'diffrn_detector_axis', 'diffrn_radiation_wavelength', 'array_structure_list_axis', 'diffrn_scan_frame_monitor', 'diffrn_scan_frame_axis', 'diffrn_scan_simple_frames', 'axis', 'detector_axis', 'array_element_size', 'diffrn_detector', 'diffrn_scan_axis', 'diffrn_measurement_axis', 'simple_array_axis', 'diffrn_detector_monolithic_element', 'diffrn_detector_monolithic', 'full_frame', 'diffrn_measurement', 'diffrn_radiation', 'array_structure_list', 'diffrn_refln', 'array_structure', 'diffrn_scan_simple', 'simple_data_axis', 'array_intensities', 'diffrn_data_frame'] 719s Expansion list:{} 719s Expansion cat/obj values: {} 719s Keys for categories{'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'goniometer_axis': [['_goniometer_axis.id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']], 'array_data': [['_array_data.binary_id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'array_structure_list_axis': [['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id']], 'diffrn_scan_frame_monitor': [['_diffrn_scan_frame_monitor.id', '_diffrn_scan_frame_monitor.detector_id', '_diffrn_scan_frame_monitor.scan_id', '_diffrn_scan_frame_monitor.frame_id']], 'diffrn_scan_frame_axis': [['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'axis': [['_axis.id', '_axis.equipment']], 'detector_axis': [['_detector_axis.id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.id']], 'full_frame': [['_full_frame.id']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'array_structure': [['_array_structure.id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_intensities': [['_array_intensities.binary_id']], 'diffrn_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']]} 719s Doing full dictionary initialisation 719s Target id: _axis.key 719s Target id: diffrn_scan_frame 719s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 719s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 719s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 719s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 719s 719s 719s 719s Target id: array_data 719s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 719s __pyallitems = {'_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.axis_id', '_diffrn_scan_simple_frames.array_id'} 719s print('names in cat = %s' % repr(__pyallitems)) 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('names in cat -> %s' % repr(__pycitems)) 719s if len(__pycitems)==0: 719s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('After category creation, names in cat ->' + repr(__pycitems)) 719s 719s __loop_range2 = range(len(ciffile[__pycitems[0]])) 719s for __pi2 in __loop_range2: 719s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 719s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 719s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 719s 719s 719s 719s 719s Target id: _diffrn_scan_simple_frames.id 719s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 719s Target id: _diffrn_detector.number_of_elements 719s Found explicit loop category alias: dd for diffrn_detector 719s Target id: scan_array_data 719s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 719s __pyallitems = {'_diffrn_scan_simple.axis_id', '_diffrn_scan_simple.scan_id'} 719s print('names in cat = %s' % repr(__pyallitems)) 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('names in cat -> %s' % repr(__pycitems)) 719s if len(__pycitems)==0: 719s __pydummy = ciffile['_'] 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('After category creation, names in cat ->' + repr(__pycitems)) 719s 719s __loop_range1 = range(len(ciffile[__pycitems[0]])) 719s for __pi1 in __loop_range1: 719s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 719s 719s 719s 719s Target id: _diffrn_data_frame.key 719s Found explicit loop category alias: ddf for diffrn_data_frame 719s Target id: _diffrn_data_frame.detector_element_key 719s Target id: _scan_array_data.array_data 719s Found explicit loop category alias: sad for scan_array_data 719s Set sub_subject to diffrn_scan 719s Set sub_subject to diffrn_scan_frame 719s Set sub_subject to full_frame 719s Set sub_subject to array_data 719s Target id: _array_structure_list_axis.id 719s Target id: _diffrn_detector_monolithic_element.key 719s Target id: _diffrn_detector_element.key 719s Target id: _full_frame.id 719s Target id: diffrn_scan_simple_frames 719s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 719s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 719s print('names in cat = %s' % repr(__pyallitems)) 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('names in cat -> %s' % repr(__pycitems)) 719s if len(__pycitems)==0: 719s __pydummy = ciffile['_scan_array_data.scan_id'] 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('After category creation, names in cat ->' + repr(__pycitems)) 719s 719s __loop_range1 = range(len(ciffile[__pycitems[0]])) 719s for __pi1 in __loop_range1: 719s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 719s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 719s __dreltarget.update({'_diffrn_scan_simple_frames.array_data':__dreltarget.get('_diffrn_scan_simple_frames.array_data',[])+[ciffile["_scan_array_data.array_data"][__pi1][numpy.subtract(frame_no,1)]]}) 719s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 719s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 719s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 719s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 719s __dreltarget.update({'_diffrn_scan_simple_frames.id':__dreltarget.get('_diffrn_scan_simple_frames.id',[])+[StarList([ciffile["_scan_array_data.scan_id"][__pi1],drel_runtime.drel_add('Frame',str( frame_no))])]}) 719s 719s 719s 719s 719s Target id: _array_structure_list.id 719s Target id: _axis.vector[2] 719s Target id: _axis.vector[3] 719s Target id: _diffrn_scan_axis.key 719s Target id: simple_array_axis 719s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 719s seen_sets = list() 719s seen_axes = list() 719s coupled_sets = list() 719s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 719s print('names in cat = %s' % repr(__pyallitems)) 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('names in cat -> %s' % repr(__pycitems)) 719s if len(__pycitems)==0: 719s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('After category creation, names in cat ->' + repr(__pycitems)) 719s 719s __loop_range1 = range(len(ciffile[__pycitems[0]])) 719s for __pi1 in __loop_range1: 719s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 719s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 719s 719s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 719s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 719s 719s else: 719s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 719s 719s 719s 719s coupled_axes = list() 719s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 719s print('names in cat = %s' % repr(__pyallitems)) 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('names in cat -> %s' % repr(__pycitems)) 719s if len(__pycitems)==0: 719s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('After category creation, names in cat ->' + repr(__pycitems)) 719s 719s __loop_range2 = range(len(ciffile[__pycitems[0]])) 719s for __pi2 in __loop_range2: 719s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 719s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 719s 719s 719s __pyallitems = {'_axis.rotation', '_axis.key', '_axis.vector[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.type', '_axis.system', '_axis.offset_convention2', '_axis.equipment_component', '_axis.depends_on', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.offset', '_axis.vector', '_axis.id', '_axis.equipment'} 719s print('names in cat = %s' % repr(__pyallitems)) 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('names in cat -> %s' % repr(__pycitems)) 719s if len(__pycitems)==0: 719s __pydummy = ciffile['_axis.id'] 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('After category creation, names in cat ->' + repr(__pycitems)) 719s 719s __loop_range2 = range(len(ciffile[__pycitems[0]])) 719s for __pi2 in __loop_range2: 719s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 719s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 719s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 719s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 719s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 719s 719s 719s 719s 719s Target id: _full_frame.frame_id 719s Target id: _full_frame.scan_id 719s Target id: _axis.vector 719s Target id: _diffrn_scan.number_of_scanned_axes 719s Found explicit loop category alias: ds for diffrn_scan 719s Target id: _simple_array_axis.vector_convention2 719s Found explicit loop category alias: saa for simple_array_axis 719s Target id: _diffrn_scan.frame_id_start 719s Found explicit loop category alias: ds for diffrn_scan 719s Target id: _axis.offset 719s Target id: _diffrn_scan_simple.axis_id 719s Found explicit loop category alias: dss for diffrn_scan_simple 719s Target id: _axis.vector[1] 719s Target id: _axis.offset_convention2 719s Target id: _simple_array_axis.offset_convention2 719s Found explicit loop category alias: saa for simple_array_axis 719s Target id: _diffrn_scan.number_of_detectors 719s Target id: simple_data_axis 719s Set sub_subject to diffrn_scan 719s Set sub_subject to full_frame 719s Set sub_subject to diffrn_scan_simple 719s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 719s __pyallitems = {'_scan_array_data.scan_id', '_scan_array_data.array_data'} 719s print('names in cat = %s' % repr(__pyallitems)) 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('names in cat -> %s' % repr(__pycitems)) 719s if len(__pycitems)==0: 719s __pydummy = ciffile['_scan_array_data.scan_id'] 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('After category creation, names in cat ->' + repr(__pycitems)) 719s 719s __loop_range1 = range(len(ciffile[__pycitems[0]])) 719s for __pi1 in __loop_range1: 719s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 719s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 719s 719s frame_key = StarList([scan_id,one_frame_id]) 719s 719s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 719s 719s maxprec = 0 719s 719s __pyallitems = {'_array_structure_list.axis_set_id', '_array_structure_list.index', '_array_structure_list.array_section_id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.direction', '_array_structure_list.id'} 719s print('names in cat = %s' % repr(__pyallitems)) 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('names in cat -> %s' % repr(__pycitems)) 719s if len(__pycitems)==0: 719s __pydummy = ciffile['_array_structure_list.array_id'] 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('After category creation, names in cat ->' + repr(__pycitems)) 719s 719s __loop_range2 = range(len(ciffile[__pycitems[0]])) 719s for __pi2 in __loop_range2: 719s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 719s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 719s precedence = ciffile["_array_structure_list.precedence"][__pi2] 719s 719s maxprec = max( StarList([maxprec,precedence])) 719s 719s __pyallitems = {'_array_structure_list_axis.displacement', '_array_structure_list_axis.angle', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.variant', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.reference_angle'} 719s print('names in cat = %s' % repr(__pyallitems)) 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('names in cat -> %s' % repr(__pycitems)) 719s if len(__pycitems)==0: 719s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 719s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 719s print('After category creation, names in cat ->' + repr(__pycitems)) 719s 719s __loop_range3 = range(len(ciffile[__pycitems[0]])) 719s for __pi3 in __loop_range3: 719s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 719s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 719s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 719s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 719s 719s 719s 719s 719s 719s 719s 719s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 719s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan_simple'),'_diffrn_scan_simple.axis_id')]}) 719s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 719s 719s 719s 719s 719s Target id: _diffrn_scan_frame.key 719s Target id: _axis.vector_convention2 719s All recursive calls will set allow_defaults to False 719s Recursion watch: call stack: ['_detector_axis.id'] 719s Aliases for _detector_axis.id: [] 719s **Now constructing category detector_axis using DDLm attributes** 719s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 719s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 719s Aliases for _axis.key: [] 719s Executing function for _axis.key: 719s _axis.id: is_value False provide_value True value ['GONIOMETER_PHI', 'SOURCE', 'GRAVITY', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X', 'ELEMENT_Y'] 719s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 719s Function passed variables 'goniometer_phi' 'goniometer' 719s Function passed variables 'source' 'source' 719s Function passed variables 'gravity' 'gravity' 719s Function passed variables 'detector_z' 'detector' 719s Function passed variables 'detector_y' 'detector' 719s Function passed variables 'detector_x' 'detector' 719s Function passed variables 'detector_pitch' 'detector' 719s Function passed variables 'element_x' 'detector' 719s Function passed variables 'element_y' 'detector' 719s Adding _axis.key, found pre-existing names: ['_axis.type', '_axis.offset[3]', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]', '_axis.equipment', '_axis.id', '_axis.vector[1]', '_axis.depends_on'] 719s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 719s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 719s Set _axis.key to derived value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s Source dataname set: {'offset_convention2', 'vector_1', 'offset', 'offset_3', 'rotation_axis', 'offset_1', 'type', 'key', 'vector_convention2', 'vector', 'vector_3', 'id', 'depends_on', 'equipment', 'equipment_component', 'rotation', 'vector_2', 'system', 'offset_2'} 719s Target dataname set: {'id', 'offset', 'type', 'vector_convention2', 'vector'} 719s Projecting through following datanames from axis to detector_axis{'vector', 'type', 'vector_convention2', 'offset'} 719s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 719s Aliases for _axis.vector: [] 719s Executing function for _axis.vector: 719s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 719s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 719s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 719s Function passed variables 1.0 0.0 0.0 719s Function passed variables 0.0 0.0 1.0 719s Function passed variables 0.0 -1.0 0.0 719s Function passed variables 0.0 0.0 -1.0 719s Function passed variables 0.0 1.0 0.0 719s Function passed variables 1.0 0.0 0.0 719s Function passed variables 0.0 1.0 0.0 719s Function passed variables 1.0 0.0 0.0 719s Function passed variables 0.0 1.0 0.0 719s Adding _axis.vector, found pre-existing names: ['_axis.key', '_axis.type', '_axis.offset[3]', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]', '_axis.equipment', '_axis.id', '_axis.vector[1]', '_axis.depends_on'] 719s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s _axis.vector: is_value False provide_value False value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 719s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 719s Set _axis.vector to derived value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 719s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 719s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 719s Aliases for _axis.vector_convention2: [] 719s Executing function for _axis.vector_convention2: 719s _axis.vector: is_value False provide_value True value [[1.0, 0.0, 0.0], [0.0, 0.0, 1.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 719s Function passed variables array([1., 0., 0.]) 719s Multiply -1 and 1 719s Multiply -1 and 1 719s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 719s [ 0, 1, 0], 719s [ 0, 0, -1]]) 719s Function passed variables array([0., 0., 1.]) 719s Multiply -1 and 1 719s Multiply -1 and 1 719s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 719s [ 0, 1, 0], 719s [ 0, 0, -1]]) 719s Function passed variables array([ 0., -1., 0.]) 719s Multiply -1 and 1 719s Multiply -1 and 1 719s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 719s [ 0, 1, 0], 719s [ 0, 0, -1]]) 719s Function passed variables array([ 0., 0., -1.]) 719s Multiply -1 and 1 719s Multiply -1 and 1 719s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 719s [ 0, 1, 0], 719s [ 0, 0, -1]]) 719s Function passed variables array([0., 1., 0.]) 719s Multiply -1 and 1 719s Multiply -1 and 1 719s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 719s [ 0, 1, 0], 719s [ 0, 0, -1]]) 719s Function passed variables array([1., 0., 0.]) 719s Multiply -1 and 1 719s Multiply -1 and 1 719s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 719s [ 0, 1, 0], 719s [ 0, 0, -1]]) 719s Function passed variables array([0., 1., 0.]) 719s Multiply -1 and 1 719s Multiply -1 and 1 719s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 719s [ 0, 1, 0], 719s [ 0, 0, -1]]) 719s Function passed variables array([1., 0., 0.]) 719s Multiply -1 and 1 719s Multiply -1 and 1 719s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 719s [ 0, 1, 0], 719s [ 0, 0, -1]]) 719s Function passed variables array([0., 1., 0.]) 719s Multiply -1 and 1 719s Multiply -1 and 1 719s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 719s [ 0, 1, 0], 719s [ 0, 0, -1]]) 719s Adding _axis.vector_convention2, found pre-existing names: ['_axis.key', '_axis.type', '_axis.offset[3]', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]', '_axis.vector', '_axis.equipment', '_axis.id', '_axis.vector[1]', '_axis.depends_on'] 719s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s _axis.vector_convention2: is_value False provide_value False value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 719s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 719s Set _axis.vector_convention2 to derived value [[-1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 719s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 719s Aliases for _axis.offset: [] 719s Executing function for _axis.offset: 719s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 719s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 719s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 719s Function passed variables 0.0 0.0 0.0 719s Function passed variables 0.0 0.0 0.0 719s Function passed variables 0.0 0.0 0.0 719s Function passed variables 0.0 0.0 0.0 719s Function passed variables 0.0 0.0 0.0 719s Function passed variables 0.0 0.0 0.0 719s Function passed variables 0.0 0.0 0.0 719s Function passed variables -105.108 107.865 0.0 719s Function passed variables 0.0 0.0 0.0 719s Adding _axis.offset, found pre-existing names: ['_axis.key', '_axis.type', '_axis.offset[3]', '_axis.vector[2]', '_axis.offset[1]', '_axis.vector[3]', '_axis.offset[2]', '_axis.vector', '_axis.equipment', '_axis.id', '_axis.vector[1]', '_axis.depends_on', '_axis.vector_convention2'] 719s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s _axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 719s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data']} 719s Set _axis.offset to derived value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 719s Adding _detector_axis.id, found pre-existing names: [] 719s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id']} 719s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 719s _detector_axis.id: is_value False provide_value False value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 719s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_a.xis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector']} 719s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.vector', '_detector_axis.id'] 719s _detector_axis.vector: is_value False provide_value False value [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 719s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 719s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type']} 719s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.type', '_detector_axis.vector', '_detector_axis.id'] 719s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 719s _detector_axis.vector_convention2: is_value False provide_value False value [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]] 719s .Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.vector_convention2']} 719s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.type', '_detector_axis.vector', '_detector_axis.vector_convention2', '_detector_axis.id'] 719s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 719s _detector_axis.offset: is_value False provide_value False value [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]] 719s Loop info:{1: ['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id', '_diffrn_scan_axis.angle_start', '_diffrn_scan_axis.angle_range', '_diffrn_scan_axis.angle_increment', '_diffrn_scan_axis.displacement_start', '_diffrn_scan_axis.displacement_range', '_diffrn_scan_axis.displacement_increment'], 2: ['_diffrn_scan_frame_axis.frame_id', '_diffrn_scan_frame_axis.axis_id', '_diffrn_scan_frame_axis.angle', '_diffrn_scan_frame_axis.displacement'], 3: ['_axis.id', '_axis.type', '_axis.equipment', '_axis.depends_on', '_axis.vector[1]', '_axis.vector[2]', '_axis.vector[3]', '_axis.offset[1]', '_axis.offset[2]', '_axis.offset[3]', '_axis.key', '_axis.vector', '_axis.vector_convention2', '_axis.offset'], 4: ['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id'], 5: ['_array_structure_list.array_id', '_array_structure_list.index', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.direction', '_array_structure_list.axis_set_id'], 6: ['_array_element_size.array_id', '_array_element_size.index', '_array_element_size.size'], 7: ['_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.displacement', '_array_structure_list_axis.displacement_increment'], 8: ['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id', '_diffrn_scan_frame.frame_number', '_diffrn_scan_frame.integration_time'], 9: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.array_id', '_diffrn_data_frame.binary_id'], 10: ['_array_intensities.array_id', '_array_intensities.binary_id', '_array_intensities.linearity', '_array_intensities.gain', '_array_intensities.overload', '_array_intensities.undefined_value', '_array_intensities.pixel_slow_bin_size', '_array_intensities.pixel_fast_bin_size'], 11: ['_diffrn_radiation.wavelength_id', '_diffrn_radiation.diffrn_id', '_diffrn_radiation_wavelength.wavelength', '_diffrn_radiation_wavelength.wt'], 12: ['_diffrn_scan.id', '_diffrn_scan.frame_id_start', '_diffrn_scan.frame_id_end', '_diffrn_scan.frames'], 13: ['_diffrn_measurement.diffrn_id', '_diffrn_measurement.id', '_diffrn_measurement.method', '_diffrn_measurement.number_of_axes', '_diffrn_measurement.sample_detector_distance'], 14: ['_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.type', '_diffrn_detector.details', '_diffrn_detector.number_of_axes', '_diffrn_detector.layer_thickness'], 15: ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'], 16: ['_array_data.binary_id', '_array_data.array_id', '_array_data.data'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.vector_convention2', '_detector_axis.offset']} 719s Fixing item order for ['_detector_axis.id'] 719s **Tried pullbacks, obtained for detector_axis {'_detector_axis.id': [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']], '_detector_axis.vector': [[0.0, 0.0, -1.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.type': ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'], '_detector_axis.vector_convention2': [[0.0, 0.0, 1.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [-1.0, 0.0, 0.0], [0.0, 1.0, 0.0]], '_detector_axis.offset': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-105.108, 107.865, 0.0], [0.0, 0.0, 0.0]]} 719s Set _detector_axis.id to derived value [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 719s DDL_DIC3.11.05 is a DDLm dictionary 719s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 719s Expansion list:{} 719s Expansion cat/obj values: {} 719s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 719s DDL_DIC3.11.05 is a DDLm dictionary 719s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 721s ........Expansion list:{} 721s Expansion cat/obj values: {} 721s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 721s DDL_DIC3.11.05 is a DDLm dictionary 721s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 721s Expansion list:{} 721s Expansion cat/obj values: {} 721s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 721s DDL_DIC3.11.05 is a DDLm dictionary 721s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 721s Expansion list:{} 721s Expansion cat/obj values: {} 721s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 721s DDL_DIC3.11.05 is a DDLm dictionary 721s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 721s Expansion list:{} 721s Expansion cat/obj values: {} 721s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 721s DDL_DIC3.11.05 is a DDLm dictionary 721s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 721s Expansion list:{} 721s Expansion cat/obj values: {} 721s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 721s New name: _external_cat.junkjunk 721s New name: _some_other_cat.more_junk 721s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code', 'some_other_cat', '_some_other_cat.more_junk', '_external_cat.junkjunk'] 721s DDL_DIC3.11.05 is a DDLm dictionary 721s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 721s Expansion list:{} 721s Expansion cat/obj values: {} 721s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 721s DDL_DIC3.11.05 is a DDLm dictionary 721s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 721s Expansion list:{} 721s Expansion cat/obj values: {} 721s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 721s DDL_DIC3.11.05 is a DDLm dictionary 721s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 721s Expansion list:{} 721s Expansion cat/obj values: {} 721s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 721s DDL_DIC3.11.05 is a DDLm dictionary 721s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 721s Expansion list:{} 721s Expansion cat/obj values: {} 721s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 721s DDL_DIC3.11.08 is a DDLm dictionary 722s .......Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 722s Expansion list:{} 722s Expansion cat/obj values: {} 722s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 722s DDL_DIC3.11.05 is a DDLm dictionary 722s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 722s Expansion list:{} 722s Expansion cat/obj values: {} 722s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 722s DDL_DIC3.11.05 is a DDLm dictionary 722s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 722s Expansion list:{} 722s Expansion cat/obj values: {} 722s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 722s DDL_DIC3.11.05 is a DDLm dictionary 722s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 722s Expansion list:{} 722s Expansion cat/obj values: {} 722s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 722s New name: _external_cat.junkjunk 722s DDL_DIC3.11.05 is a DDLm dictionary 722s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 722s Expansion list:{} 722s Expansion cat/obj values: {} 722s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 722s New name: _description.junkjunk 722s Real name for new definition is _description.junkjunk 722s DDL_DIC3.11.05 is a DDLm dictionary 722s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 722s Expansion list:{} 722s Expansion cat/obj values: {} 722s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 722s DDL_DIC3.11.05 is a DDLm dictionary 722s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 722s Expansion list:{} 722s Expansion cat/obj values: {} 722s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 722s New name: _description.junkjunk 722s Final block order: ['ddl_dic', 'attributes', 'alias', 'alias.definition_id', 'alias.deprecation_date', 'alias.dictionary_uri', 'category', 'category.key_id', 'category_key', 'category_key.name', 'definition', 'definition.class', 'definition.id', 'definition.scope', 'definition.update', 'definition.xref_code', 'description', '_description.junkjunk', 'description.common', 'description.key_words', 'description.text', 'description_example', 'description_example.case', 'description_example.detail', 'dictionary', 'dictionary.class', 'dictionary.date', 'dictionary.ddl_conformance', 'dictionary.namespace', 'dictionary.title', 'dictionary.uri', 'dictionary.version', 'dictionary_audit', 'dictionary_audit.date', 'dictionary_audit.revision', 'dictionary_audit.version', 'dictionary_valid', 'dictionary_valid.application', 'dictionary_valid.attributes', 'dictionary_valid.option', 'dictionary_valid.scope', 'dictionary_xref', 'dictionary_xref.code', 'dictionary_xref.date', 'dictionary_xref.format', 'dictionary_xref.name', 'dictionary_xref.uri', 'enumeration', 'enumeration.def_index_id', 'enumeration.default', 'enumeration.mandatory', 'enumeration.range', 'enumeration_default', 'enumeration_default.index', 'enumeration_default.value', 'enumeration_set', 'enumeration_set.detail', 'enumeration_set.state', 'enumeration_set.table_id', 'enumeration_set.xref_code', 'enumeration_set.xref_dictionary', 'import', 'import.file_id', 'import.frame_id', 'import.get', 'import.if_dupl', 'import.if_miss', 'import.mode', 'loop', 'loop.level', 'method', 'method.expression', 'method.purpose', 'name', 'name.category_id', 'name.linked_item_id', 'name.object_id', 'type', 'type.container', 'type.contents', 'type.dimension', 'type.purpose', 'type.source', 'units', 'units.code'] 722s Writing DDL_DIC, 722s All blocks output. 722s DDL_DIC3.11.05 is a DDLm dictionary 722s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 722s Expansion list:{} 722s Expansion cat/obj values: {} 722s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 722s DDL_DIC3.11.05 is a DDLm dictionary 722s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 722s Expansion list:{} 722s Expansion cat/obj values: {} 723s .../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 723s self.setUp() 723s ResourceWarning: Enable tracemalloc to get the object allocation traceback 723s ............../tmp/autopkgtest.Q0lQjn/build.xgH/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 723s cif_as_text = open('tests/test.cif','r').read() 723s ResourceWarning: Enable tracemalloc to get the object allocation traceback 723s .....6:17: Trying to find one of data_value_1, start_sc_line 723s > _item_3 [can_have_bracket_here_if_1.0] 723s > ^ 723s ....6:17: Trying to find one of data_value_1, start_sc_line 723s > _item_3 [can_have_bracket_here_if_1.0] 723s > ^ 723s ................................./tmp/autopkgtest.Q0lQjn/build.xgH/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 723s open(self.testfile,"w").write(self.cf.WriteOut()) 723s ResourceWarning: Enable tracemalloc to get the object allocation traceback 723s ./tmp/autopkgtest.Q0lQjn/build.xgH/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 723s open(self.testfile,"w").write(self.cf.WriteOut()) 723s ResourceWarning: Enable tracemalloc to get the object allocation traceback 723s ./tmp/autopkgtest.Q0lQjn/build.xgH/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 723s open(self.testfile,"w").write(self.cf.WriteOut()) 723s ResourceWarning: Enable tracemalloc to get the object allocation traceback 723s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 723s DDL_DIC3.11.05 is a DDLm dictionary 723s Loopable cats:['dictionary_audit', 'enumeration_set', 'category_key', 'enumeration_default', 'method', 'description_example', 'alias', 'dictionary_valid', 'dictionary_xref'] 723s Expansion list:{} 723s Expansion cat/obj values: {} 723s Keys for categories{'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_set': [['_enumeration_set.state']], 'category_key': [['_category_key.name']], 'enumeration_default': [['_enumeration_default.index']], 'method': [['_method.purpose']], 'description_example': [['_description_example.case']], 'alias': [['_alias.definition_id']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_xref': [['_dictionary_xref.code']]} 723s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 723s WARNING: ValidCifFile will be removed in the next release. 723s anbf_novel1.0 is a DDL1 dictionary 723s 1 invalid items found 723s 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 723s Writing Testblock, 723s All blocks output. 723s Writing tough_one, 723s Found line folded string for prefixing... 723s All blocks output. 723s Found prefix CIF:> 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Testblock, 723s All blocks output. 723s Writing Test, 723s All blocks output. 723s 723s loop_ 723s _Item_Name_1 723s _item_name#2 723s _item_%$#3 723s 1 'hello' 15.462 723s 2 'good_bye' -99.34 723s 3 'a space' 10804 723s 4 '# 4' 0.0001 723s _non_loop_item 'Non loop string item' 723s _number_item 15.65 723s _planet 'Saturn' 723s _satellite 'Titan' 723s _rings 'True' 723s loop_ 723s _ck_1 723s _Ck_2 723s _stuff 723s '1' 'ho' 'Q' 723s '1' 'ho' 'W' 723s '1' 'ho' 'E' 723s '2' 'ho' 'R' 723s '2' 'ho' 'T' 723s '2' 'ho' 'Y' 723s '3' 'ho' 'U' 723s '3' 'ho' 'I' 723s '3' 'ho' 'O' 723s Compound keyed packet: ['2', 'b', 'Y'] 723s Keyed packet: [2, 'good_bye', -99.34] 723s Test pack: [1, 'hello', 15.462] 723s Test pack: [2, 'good_bye', -99.34] 723s Test pack: [3, 'a space', 10804] 723s Test pack: [4, '# 4', 0.0001] 723s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 723s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 723s Before packet removal 723s 723s loop_ 723s _Item_Name_1 723s _item_name#2 723s _item_%$#3 723s 1 'hello' 15.462 723s 2 'good_bye' -99.34 723s 3 'a space' 10804 723s 4 '# 4' 0.0001 723s _non_loop_item 'Non loop string item' 723s _number_item 15.65 723s _planet 'Saturn' 723s _satellite 'Titan' 723s _rings 'True' 723s loop_ 723s _ck_1 723s _Ck_2 723s _stuff 723s '1' 'r' 'Q' 723s '1' 'g' 'W' 723s '1' 'b' 'E' 723s '2' 'r' 'R' 723s '2' 'g' 'T' 723s '2' 'b' 'Y' 723s '3' 'r' 'U' 723s '3' 'g' 'I' 723s '3' 'b' 'O' 723s After packet 3 removal: 723s Keyed packet: [2, 'good_bye', -99.34] 723s Keyed packet: [4, '# 4', 0.0001] 723s After packet removal: 723s 723s loop_ 723s _Item_Name_1 723s _item_name#2 723s _item_%$#3 723s 1 'hello' 15.462 723s 2 'good_bye' -99.34 723s 4 '# 4' 0.0001 723s _non_loop_item 'Non loop string item' 723s _number_item 15.65 723s _planet 'Saturn' 723s _satellite 'Titan' 723s _rings 'True' 723s loop_ 723s _ck_1 723s _Ck_2 723s _stuff 723s '1' 'r' 'Q' 723s '1' 'g' 'W' 723s '1' 'b' 'E' 723s '2' 'r' 'R' 723s '2' 'g' 'T' 723s '2' 'b' 'Y' 723s '3' 'r' 'U' 723s '3' 'g' 'I' 723s '3' 'b' 'O' 723s Writing Toplevel, 723s All blocks output. 723s 723s ########################################################################## 723s # Crystallographic Information Format file 723s # Produced by PyCifRW module 723s # 723s # This is a CIF file. CIF has been adopted by the International 723s # Union of Crystallography as the standard for data archiving and 723s # transmission. 723s # 723s # For information on this file format, follow the CIF links at 723s # http://www.iucr.org 723s ########################################################################## 723s 723s data_Toplevel 723s 723s 723s save_1 723s 723s _s1_item1 b 723s 723s save_ 723s 723s 723s save_12 723s 723s _s12_item1 c 723s 723s save_ 723s 723s 723s save_13 723s 723s _s13_item1 d 723s 723s save_ 723s 723s 723s save_2 723s 723s _s2_item1 f 723s 723s save_ 723s 723s 723s save_21 723s 723s _s21_item1 g 723s 723s save_ 723s 723s 723s save_211 723s 723s _s211_item1 h 723s 723s save_ 723s 723s 723s save_212 723s 723s _s212_item1 i 723s 723s save_ 723s 723s 723s save_22 723s 723s _s22_item1 j 723s 723s save_ 723s 723s 723s save_toplevel 723s 723s _item_1 k 723s 723s save_ 723s 723s _item_1 a 723s _item_2 e 723s Writing testblock, 723s All blocks output. 723s Writing testblock, 723s All blocks output. 723s vector is ['1', '2', '3'] 723s Writing testblock, 723s All blocks output. 723s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 723s > _item_1 ''' ''' ''' 723s > ^ 723s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 723s > _item_1 """ """ """ 723s > ^ 723s ./tmp/autopkgtest.Q0lQjn/build.xgH/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 723s s = open("tests/cif_template.cif","r").read() 723s ResourceWarning: Enable tracemalloc to get the object allocation traceback 723s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 723s template_string = open(template_file).read() 723s ResourceWarning: Enable tracemalloc to get the object allocation traceback 723s .. 723s ---------------------------------------------------------------------- 723s Ran 182 tests in 144.245s 723s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 723s next end 1 723s next end 78 723s Start 11, last_end 1 723s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 723s Start 29, last_end 1 723s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 723s next end 1 723s next end 78 723s Start 11, last_end 1 723s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 723s Start 29, last_end 1 723s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 723s next end 1 723s next end 78 723s Start 11, last_end 1 723s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 723s Start 29, last_end 1 723s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 723s Writing test, 723s All blocks output. 723s 723s OK (skipped=1, expected failures=2) 724s autopkgtest [05:44:39]: test command1: -----------------------] 725s command1 PASS 725s autopkgtest [05:44:40]: test command1: - - - - - - - - - - results - - - - - - - - - - 726s autopkgtest [05:44:41]: test pybuild-autopkgtest: preparing testbed 729s Reading package lists... 729s Building dependency tree... 729s Reading state information... 729s Starting pkgProblemResolver with broken count: 0 729s Starting 2 pkgProblemResolver with broken count: 0 729s Done 729s The following additional packages will be installed: 729s autoconf automake autopoint autotools-dev build-essential cpp cpp-13 729s cpp-13-powerpc64le-linux-gnu cpp-powerpc64le-linux-gnu debhelper debugedit 729s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-13 729s g++-13-powerpc64le-linux-gnu g++-powerpc64le-linux-gnu gcc gcc-13 729s gcc-13-powerpc64le-linux-gnu gcc-powerpc64le-linux-gnu gettext iconx 729s intltool-debian libarchive-zip-perl libasan8 libatomic1 libcc1-0 729s libdebhelper-perl libexpat1-dev libfile-stripnondeterminism-perl 729s libgcc-13-dev libgomp1 libisl23 libitm1 libjs-jquery libjs-sphinxdoc 729s libjs-underscore liblsan0 libmpc3 libpython3-all-dev libpython3-dev 729s libpython3.12-dev libpython3.12t64 libquadmath0 libstdc++-13-dev 729s libsub-override-perl libtool libtsan2 libubsan1 m4 noweb po-debconf 729s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 729s python3-iniconfig python3-packaging python3-pluggy python3-pytest 729s python3.12-dev tex-common zlib1g-dev 729s Suggested packages: 729s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-13-locales 729s cpp-13-doc dh-make flit python3-build python3-installer python3-wheel 729s gcc-13-doc gcc-multilib flex bison gdb gcc-doc gdb-powerpc64le-linux-gnu 729s gettext-doc libasprintf-dev libgettextpo-dev libstdc++-13-doc libtool-doc 729s gfortran | fortran95-compiler gcj-jdk m4-doc libmail-box-perl 729s Recommended packages: 729s libarchive-cpio-perl javascript-common libltdl-dev texlive 729s libmail-sendmail-perl 730s The following NEW packages will be installed: 730s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 730s cpp cpp-13 cpp-13-powerpc64le-linux-gnu cpp-powerpc64le-linux-gnu debhelper 730s debugedit dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-13 730s g++-13-powerpc64le-linux-gnu g++-powerpc64le-linux-gnu gcc gcc-13 730s gcc-13-powerpc64le-linux-gnu gcc-powerpc64le-linux-gnu gettext iconx 730s intltool-debian libarchive-zip-perl libasan8 libatomic1 libcc1-0 730s libdebhelper-perl libexpat1-dev libfile-stripnondeterminism-perl 730s libgcc-13-dev libgomp1 libisl23 libitm1 libjs-jquery libjs-sphinxdoc 730s libjs-underscore liblsan0 libmpc3 libpython3-all-dev libpython3-dev 730s libpython3.12-dev libpython3.12t64 libquadmath0 libstdc++-13-dev 730s libsub-override-perl libtool libtsan2 libubsan1 m4 noweb po-debconf 730s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 730s python3-iniconfig python3-packaging python3-pluggy python3-pytest 730s python3.12-dev tex-common zlib1g-dev 730s 0 upgraded, 67 newly installed, 0 to remove and 0 not upgraded. 730s Need to get 74.1 MB/74.1 MB of archives. 730s After this operation, 284 MB of additional disk space will be used. 730s Get:1 /tmp/autopkgtest.Q0lQjn/2-autopkgtest-satdep.deb autopkgtest-satdep ppc64el 0 [800 B] 730s Get:2 http://ftpmaster.internal/ubuntu noble/main ppc64el m4 ppc64el 1.4.19-4 [275 kB] 730s Get:3 http://ftpmaster.internal/ubuntu noble/main ppc64el autoconf all 2.71-3 [339 kB] 731s Get:4 http://ftpmaster.internal/ubuntu noble/main ppc64el autotools-dev all 20220109.1 [44.9 kB] 731s Get:5 http://ftpmaster.internal/ubuntu noble/main ppc64el automake all 1:1.16.5-1.3ubuntu1 [558 kB] 731s Get:6 http://ftpmaster.internal/ubuntu noble/main ppc64el autopoint all 0.21-14ubuntu1 [422 kB] 731s Get:7 http://ftpmaster.internal/ubuntu noble/main ppc64el libisl23 ppc64el 0.26-3 [864 kB] 731s Get:8 http://ftpmaster.internal/ubuntu noble/main ppc64el libmpc3 ppc64el 1.3.1-1 [61.2 kB] 731s Get:9 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el cpp-13-powerpc64le-linux-gnu ppc64el 13.2.0-21ubuntu1 [10.7 MB] 735s Get:10 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el cpp-13 ppc64el 13.2.0-21ubuntu1 [1034 B] 735s Get:11 http://ftpmaster.internal/ubuntu noble/main ppc64el cpp-powerpc64le-linux-gnu ppc64el 4:13.2.0-7ubuntu1 [5330 B] 735s Get:12 http://ftpmaster.internal/ubuntu noble/main ppc64el cpp ppc64el 4:13.2.0-7ubuntu1 [22.5 kB] 735s Get:13 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libcc1-0 ppc64el 14-20240315-1ubuntu1 [48.1 kB] 735s Get:14 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgomp1 ppc64el 14-20240315-1ubuntu1 [161 kB] 735s Get:15 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libitm1 ppc64el 14-20240315-1ubuntu1 [32.2 kB] 735s Get:16 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libatomic1 ppc64el 14-20240315-1ubuntu1 [10.7 kB] 735s Get:17 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libasan8 ppc64el 14-20240315-1ubuntu1 [2973 kB] 736s Get:18 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el liblsan0 ppc64el 14-20240315-1ubuntu1 [1325 kB] 736s Get:19 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libtsan2 ppc64el 14-20240315-1ubuntu1 [2702 kB] 737s Get:20 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libubsan1 ppc64el 14-20240315-1ubuntu1 [1193 kB] 737s Get:21 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libquadmath0 ppc64el 14-20240315-1ubuntu1 [158 kB] 738s Get:22 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libgcc-13-dev ppc64el 13.2.0-21ubuntu1 [1579 kB] 738s Get:23 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gcc-13-powerpc64le-linux-gnu ppc64el 13.2.0-21ubuntu1 [20.6 MB] 744s Get:24 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el gcc-13 ppc64el 13.2.0-21ubuntu1 [479 kB] 744s Get:25 http://ftpmaster.internal/ubuntu noble/main ppc64el gcc-powerpc64le-linux-gnu ppc64el 4:13.2.0-7ubuntu1 [1224 B] 744s Get:26 http://ftpmaster.internal/ubuntu noble/main ppc64el gcc ppc64el 4:13.2.0-7ubuntu1 [5022 B] 744s Get:27 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libstdc++-13-dev ppc64el 13.2.0-21ubuntu1 [2510 kB] 744s Get:28 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el g++-13-powerpc64le-linux-gnu ppc64el 13.2.0-21ubuntu1 [12.1 MB] 747s Get:29 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el g++-13 ppc64el 13.2.0-21ubuntu1 [14.5 kB] 747s Get:30 http://ftpmaster.internal/ubuntu noble/main ppc64el g++-powerpc64le-linux-gnu ppc64el 4:13.2.0-7ubuntu1 [968 B] 747s Get:31 http://ftpmaster.internal/ubuntu noble/main ppc64el g++ ppc64el 4:13.2.0-7ubuntu1 [1086 B] 747s Get:32 http://ftpmaster.internal/ubuntu noble/main ppc64el build-essential ppc64el 12.10ubuntu1 [4936 B] 747s Get:33 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libdebhelper-perl all 13.14.1ubuntu5 [89.8 kB] 747s Get:34 http://ftpmaster.internal/ubuntu noble/main ppc64el libtool all 2.4.7-7 [166 kB] 747s Get:35 http://ftpmaster.internal/ubuntu noble/main ppc64el dh-autoreconf all 20 [16.1 kB] 747s Get:36 http://ftpmaster.internal/ubuntu noble/main ppc64el libarchive-zip-perl all 1.68-1 [90.2 kB] 747s Get:37 http://ftpmaster.internal/ubuntu noble/main ppc64el libsub-override-perl all 0.10-1 [10.0 kB] 747s Get:38 http://ftpmaster.internal/ubuntu noble/main ppc64el libfile-stripnondeterminism-perl all 1.13.1-1 [18.1 kB] 747s Get:39 http://ftpmaster.internal/ubuntu noble/main ppc64el dh-strip-nondeterminism all 1.13.1-1 [5362 B] 747s Get:40 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el debugedit ppc64el 1:5.0-5build1 [51.4 kB] 747s Get:41 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el dwz ppc64el 0.15-1build5 [142 kB] 747s Get:42 http://ftpmaster.internal/ubuntu noble/main ppc64el gettext ppc64el 0.21-14ubuntu1 [979 kB] 747s Get:43 http://ftpmaster.internal/ubuntu noble/main ppc64el intltool-debian all 0.35.0+20060710.6 [23.2 kB] 747s Get:44 http://ftpmaster.internal/ubuntu noble/main ppc64el po-debconf all 1.0.21+nmu1 [233 kB] 747s Get:45 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el debhelper all 13.14.1ubuntu5 [869 kB] 747s Get:46 http://ftpmaster.internal/ubuntu noble/universe ppc64el dh-python all 6.20231223ubuntu2 [111 kB] 747s Get:47 http://ftpmaster.internal/ubuntu noble/universe ppc64el iconx ppc64el 9.4.3-7ubuntu1 [188 kB] 747s Get:48 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libexpat1-dev ppc64el 2.6.1-2 [152 kB] 747s Get:49 http://ftpmaster.internal/ubuntu noble/main ppc64el libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 747s Get:50 http://ftpmaster.internal/ubuntu noble/main ppc64el libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 747s Get:51 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libjs-sphinxdoc all 7.2.6-6 [149 kB] 747s Get:52 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpython3.12t64 ppc64el 3.12.2-4build3 [2551 kB] 748s Get:53 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el zlib1g-dev ppc64el 1:1.3.dfsg-3.1ubuntu1 [902 kB] 748s Get:54 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpython3.12-dev ppc64el 3.12.2-4build3 [6117 kB] 749s Get:55 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpython3-dev ppc64el 3.12.2-0ubuntu1 [10.1 kB] 749s Get:56 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el libpython3-all-dev ppc64el 3.12.2-0ubuntu1 [914 B] 749s Get:57 http://ftpmaster.internal/ubuntu noble/universe ppc64el pybuild-plugin-autopkgtest all 6.20231223ubuntu2 [1760 B] 749s Get:58 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-all ppc64el 3.12.2-0ubuntu1 [888 B] 749s Get:59 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3.12-dev ppc64el 3.12.2-4build3 [498 kB] 749s Get:60 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-dev ppc64el 3.12.2-0ubuntu1 [26.7 kB] 749s Get:61 http://ftpmaster.internal/ubuntu noble-proposed/main ppc64el python3-all-dev ppc64el 3.12.2-0ubuntu1 [910 B] 749s Get:62 http://ftpmaster.internal/ubuntu noble/universe ppc64el python3-iniconfig all 1.1.1-2 [6024 B] 749s Get:63 http://ftpmaster.internal/ubuntu noble/main ppc64el python3-packaging all 23.2-1 [40.6 kB] 749s Get:64 http://ftpmaster.internal/ubuntu noble/universe ppc64el python3-pluggy all 1.4.0-1 [20.4 kB] 749s Get:65 http://ftpmaster.internal/ubuntu noble-proposed/universe ppc64el python3-pytest all 8.0.2-1 [248 kB] 749s Get:66 http://ftpmaster.internal/ubuntu noble/universe ppc64el tex-common all 6.18 [32.8 kB] 749s Get:67 http://ftpmaster.internal/ubuntu noble/universe ppc64el noweb ppc64el 2.12-4 [657 kB] 749s Fetched 74.1 MB in 19s (3852 kB/s) 749s Selecting previously unselected package m4. 749s (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 112980 files and directories currently installed.) 749s Preparing to unpack .../00-m4_1.4.19-4_ppc64el.deb ... 749s Unpacking m4 (1.4.19-4) ... 749s Selecting previously unselected package autoconf. 749s Preparing to unpack .../01-autoconf_2.71-3_all.deb ... 749s Unpacking autoconf (2.71-3) ... 749s Selecting previously unselected package autotools-dev. 749s Preparing to unpack .../02-autotools-dev_20220109.1_all.deb ... 749s Unpacking autotools-dev (20220109.1) ... 749s Selecting previously unselected package automake. 749s Preparing to unpack .../03-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 749s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 749s Selecting previously unselected package autopoint. 749s Preparing to unpack .../04-autopoint_0.21-14ubuntu1_all.deb ... 749s Unpacking autopoint (0.21-14ubuntu1) ... 749s Selecting previously unselected package libisl23:ppc64el. 749s Preparing to unpack .../05-libisl23_0.26-3_ppc64el.deb ... 749s Unpacking libisl23:ppc64el (0.26-3) ... 749s Selecting previously unselected package libmpc3:ppc64el. 749s Preparing to unpack .../06-libmpc3_1.3.1-1_ppc64el.deb ... 749s Unpacking libmpc3:ppc64el (1.3.1-1) ... 749s Selecting previously unselected package cpp-13-powerpc64le-linux-gnu. 749s Preparing to unpack .../07-cpp-13-powerpc64le-linux-gnu_13.2.0-21ubuntu1_ppc64el.deb ... 749s Unpacking cpp-13-powerpc64le-linux-gnu (13.2.0-21ubuntu1) ... 750s Selecting previously unselected package cpp-13. 750s Preparing to unpack .../08-cpp-13_13.2.0-21ubuntu1_ppc64el.deb ... 750s Unpacking cpp-13 (13.2.0-21ubuntu1) ... 750s Selecting previously unselected package cpp-powerpc64le-linux-gnu. 750s Preparing to unpack .../09-cpp-powerpc64le-linux-gnu_4%3a13.2.0-7ubuntu1_ppc64el.deb ... 750s Unpacking cpp-powerpc64le-linux-gnu (4:13.2.0-7ubuntu1) ... 750s Selecting previously unselected package cpp. 750s Preparing to unpack .../10-cpp_4%3a13.2.0-7ubuntu1_ppc64el.deb ... 750s Unpacking cpp (4:13.2.0-7ubuntu1) ... 750s Selecting previously unselected package libcc1-0:ppc64el. 750s Preparing to unpack .../11-libcc1-0_14-20240315-1ubuntu1_ppc64el.deb ... 750s Unpacking libcc1-0:ppc64el (14-20240315-1ubuntu1) ... 750s Selecting previously unselected package libgomp1:ppc64el. 750s Preparing to unpack .../12-libgomp1_14-20240315-1ubuntu1_ppc64el.deb ... 750s Unpacking libgomp1:ppc64el (14-20240315-1ubuntu1) ... 750s Selecting previously unselected package libitm1:ppc64el. 750s Preparing to unpack .../13-libitm1_14-20240315-1ubuntu1_ppc64el.deb ... 750s Unpacking libitm1:ppc64el (14-20240315-1ubuntu1) ... 750s Selecting previously unselected package libatomic1:ppc64el. 750s Preparing to unpack .../14-libatomic1_14-20240315-1ubuntu1_ppc64el.deb ... 750s Unpacking libatomic1:ppc64el (14-20240315-1ubuntu1) ... 750s Selecting previously unselected package libasan8:ppc64el. 750s Preparing to unpack .../15-libasan8_14-20240315-1ubuntu1_ppc64el.deb ... 750s Unpacking libasan8:ppc64el (14-20240315-1ubuntu1) ... 750s Selecting previously unselected package liblsan0:ppc64el. 750s Preparing to unpack .../16-liblsan0_14-20240315-1ubuntu1_ppc64el.deb ... 750s Unpacking liblsan0:ppc64el (14-20240315-1ubuntu1) ... 750s Selecting previously unselected package libtsan2:ppc64el. 750s Preparing to unpack .../17-libtsan2_14-20240315-1ubuntu1_ppc64el.deb ... 750s Unpacking libtsan2:ppc64el (14-20240315-1ubuntu1) ... 750s Selecting previously unselected package libubsan1:ppc64el. 750s Preparing to unpack .../18-libubsan1_14-20240315-1ubuntu1_ppc64el.deb ... 750s Unpacking libubsan1:ppc64el (14-20240315-1ubuntu1) ... 750s Selecting previously unselected package libquadmath0:ppc64el. 750s Preparing to unpack .../19-libquadmath0_14-20240315-1ubuntu1_ppc64el.deb ... 750s Unpacking libquadmath0:ppc64el (14-20240315-1ubuntu1) ... 750s Selecting previously unselected package libgcc-13-dev:ppc64el. 750s Preparing to unpack .../20-libgcc-13-dev_13.2.0-21ubuntu1_ppc64el.deb ... 750s Unpacking libgcc-13-dev:ppc64el (13.2.0-21ubuntu1) ... 750s Selecting previously unselected package gcc-13-powerpc64le-linux-gnu. 750s Preparing to unpack .../21-gcc-13-powerpc64le-linux-gnu_13.2.0-21ubuntu1_ppc64el.deb ... 750s Unpacking gcc-13-powerpc64le-linux-gnu (13.2.0-21ubuntu1) ... 751s Selecting previously unselected package gcc-13. 751s Preparing to unpack .../22-gcc-13_13.2.0-21ubuntu1_ppc64el.deb ... 751s Unpacking gcc-13 (13.2.0-21ubuntu1) ... 751s Selecting previously unselected package gcc-powerpc64le-linux-gnu. 751s Preparing to unpack .../23-gcc-powerpc64le-linux-gnu_4%3a13.2.0-7ubuntu1_ppc64el.deb ... 751s Unpacking gcc-powerpc64le-linux-gnu (4:13.2.0-7ubuntu1) ... 751s Selecting previously unselected package gcc. 751s Preparing to unpack .../24-gcc_4%3a13.2.0-7ubuntu1_ppc64el.deb ... 751s Unpacking gcc (4:13.2.0-7ubuntu1) ... 751s Selecting previously unselected package libstdc++-13-dev:ppc64el. 751s Preparing to unpack .../25-libstdc++-13-dev_13.2.0-21ubuntu1_ppc64el.deb ... 751s Unpacking libstdc++-13-dev:ppc64el (13.2.0-21ubuntu1) ... 751s Selecting previously unselected package g++-13-powerpc64le-linux-gnu. 751s Preparing to unpack .../26-g++-13-powerpc64le-linux-gnu_13.2.0-21ubuntu1_ppc64el.deb ... 751s Unpacking g++-13-powerpc64le-linux-gnu (13.2.0-21ubuntu1) ... 751s Selecting previously unselected package g++-13. 751s Preparing to unpack .../27-g++-13_13.2.0-21ubuntu1_ppc64el.deb ... 751s Unpacking g++-13 (13.2.0-21ubuntu1) ... 751s Selecting previously unselected package g++-powerpc64le-linux-gnu. 751s Preparing to unpack .../28-g++-powerpc64le-linux-gnu_4%3a13.2.0-7ubuntu1_ppc64el.deb ... 751s Unpacking g++-powerpc64le-linux-gnu (4:13.2.0-7ubuntu1) ... 751s Selecting previously unselected package g++. 751s Preparing to unpack .../29-g++_4%3a13.2.0-7ubuntu1_ppc64el.deb ... 751s Unpacking g++ (4:13.2.0-7ubuntu1) ... 751s Selecting previously unselected package build-essential. 751s Preparing to unpack .../30-build-essential_12.10ubuntu1_ppc64el.deb ... 751s Unpacking build-essential (12.10ubuntu1) ... 751s Selecting previously unselected package libdebhelper-perl. 751s Preparing to unpack .../31-libdebhelper-perl_13.14.1ubuntu5_all.deb ... 751s Unpacking libdebhelper-perl (13.14.1ubuntu5) ... 751s Selecting previously unselected package libtool. 751s Preparing to unpack .../32-libtool_2.4.7-7_all.deb ... 751s Unpacking libtool (2.4.7-7) ... 751s Selecting previously unselected package dh-autoreconf. 751s Preparing to unpack .../33-dh-autoreconf_20_all.deb ... 751s Unpacking dh-autoreconf (20) ... 751s Selecting previously unselected package libarchive-zip-perl. 751s Preparing to unpack .../34-libarchive-zip-perl_1.68-1_all.deb ... 751s Unpacking libarchive-zip-perl (1.68-1) ... 751s Selecting previously unselected package libsub-override-perl. 751s Preparing to unpack .../35-libsub-override-perl_0.10-1_all.deb ... 751s Unpacking libsub-override-perl (0.10-1) ... 751s Selecting previously unselected package libfile-stripnondeterminism-perl. 751s Preparing to unpack .../36-libfile-stripnondeterminism-perl_1.13.1-1_all.deb ... 751s Unpacking libfile-stripnondeterminism-perl (1.13.1-1) ... 751s Selecting previously unselected package dh-strip-nondeterminism. 751s Preparing to unpack .../37-dh-strip-nondeterminism_1.13.1-1_all.deb ... 751s Unpacking dh-strip-nondeterminism (1.13.1-1) ... 751s Selecting previously unselected package debugedit. 751s Preparing to unpack .../38-debugedit_1%3a5.0-5build1_ppc64el.deb ... 751s Unpacking debugedit (1:5.0-5build1) ... 751s Selecting previously unselected package dwz. 751s Preparing to unpack .../39-dwz_0.15-1build5_ppc64el.deb ... 751s Unpacking dwz (0.15-1build5) ... 751s Selecting previously unselected package gettext. 751s Preparing to unpack .../40-gettext_0.21-14ubuntu1_ppc64el.deb ... 751s Unpacking gettext (0.21-14ubuntu1) ... 751s Selecting previously unselected package intltool-debian. 751s Preparing to unpack .../41-intltool-debian_0.35.0+20060710.6_all.deb ... 751s Unpacking intltool-debian (0.35.0+20060710.6) ... 751s Selecting previously unselected package po-debconf. 751s Preparing to unpack .../42-po-debconf_1.0.21+nmu1_all.deb ... 751s Unpacking po-debconf (1.0.21+nmu1) ... 751s Selecting previously unselected package debhelper. 751s Preparing to unpack .../43-debhelper_13.14.1ubuntu5_all.deb ... 751s Unpacking debhelper (13.14.1ubuntu5) ... 752s Selecting previously unselected package dh-python. 752s Preparing to unpack .../44-dh-python_6.20231223ubuntu2_all.deb ... 752s Unpacking dh-python (6.20231223ubuntu2) ... 752s Selecting previously unselected package iconx. 752s Preparing to unpack .../45-iconx_9.4.3-7ubuntu1_ppc64el.deb ... 752s Unpacking iconx (9.4.3-7ubuntu1) ... 752s Selecting previously unselected package libexpat1-dev:ppc64el. 752s Preparing to unpack .../46-libexpat1-dev_2.6.1-2_ppc64el.deb ... 752s Unpacking libexpat1-dev:ppc64el (2.6.1-2) ... 752s Selecting previously unselected package libjs-jquery. 752s Preparing to unpack .../47-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 752s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 752s Selecting previously unselected package libjs-underscore. 752s Preparing to unpack .../48-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 752s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 752s Selecting previously unselected package libjs-sphinxdoc. 752s Preparing to unpack .../49-libjs-sphinxdoc_7.2.6-6_all.deb ... 752s Unpacking libjs-sphinxdoc (7.2.6-6) ... 752s Selecting previously unselected package libpython3.12t64:ppc64el. 752s Preparing to unpack .../50-libpython3.12t64_3.12.2-4build3_ppc64el.deb ... 752s Unpacking libpython3.12t64:ppc64el (3.12.2-4build3) ... 752s Selecting previously unselected package zlib1g-dev:ppc64el. 752s Preparing to unpack .../51-zlib1g-dev_1%3a1.3.dfsg-3.1ubuntu1_ppc64el.deb ... 752s Unpacking zlib1g-dev:ppc64el (1:1.3.dfsg-3.1ubuntu1) ... 752s Selecting previously unselected package libpython3.12-dev:ppc64el. 752s Preparing to unpack .../52-libpython3.12-dev_3.12.2-4build3_ppc64el.deb ... 752s Unpacking libpython3.12-dev:ppc64el (3.12.2-4build3) ... 752s Selecting previously unselected package libpython3-dev:ppc64el. 752s Preparing to unpack .../53-libpython3-dev_3.12.2-0ubuntu1_ppc64el.deb ... 752s Unpacking libpython3-dev:ppc64el (3.12.2-0ubuntu1) ... 752s Selecting previously unselected package libpython3-all-dev:ppc64el. 752s Preparing to unpack .../54-libpython3-all-dev_3.12.2-0ubuntu1_ppc64el.deb ... 752s Unpacking libpython3-all-dev:ppc64el (3.12.2-0ubuntu1) ... 752s Selecting previously unselected package pybuild-plugin-autopkgtest. 752s Preparing to unpack .../55-pybuild-plugin-autopkgtest_6.20231223ubuntu2_all.deb ... 752s Unpacking pybuild-plugin-autopkgtest (6.20231223ubuntu2) ... 752s Selecting previously unselected package python3-all. 752s Preparing to unpack .../56-python3-all_3.12.2-0ubuntu1_ppc64el.deb ... 752s Unpacking python3-all (3.12.2-0ubuntu1) ... 752s Selecting previously unselected package python3.12-dev. 752s Preparing to unpack .../57-python3.12-dev_3.12.2-4build3_ppc64el.deb ... 752s Unpacking python3.12-dev (3.12.2-4build3) ... 752s Selecting previously unselected package python3-dev. 752s Preparing to unpack .../58-python3-dev_3.12.2-0ubuntu1_ppc64el.deb ... 752s Unpacking python3-dev (3.12.2-0ubuntu1) ... 752s Selecting previously unselected package python3-all-dev. 752s Preparing to unpack .../59-python3-all-dev_3.12.2-0ubuntu1_ppc64el.deb ... 752s Unpacking python3-all-dev (3.12.2-0ubuntu1) ... 752s Selecting previously unselected package python3-iniconfig. 752s Preparing to unpack .../60-python3-iniconfig_1.1.1-2_all.deb ... 752s Unpacking python3-iniconfig (1.1.1-2) ... 752s Selecting previously unselected package python3-packaging. 752s Preparing to unpack .../61-python3-packaging_23.2-1_all.deb ... 752s Unpacking python3-packaging (23.2-1) ... 752s Selecting previously unselected package python3-pluggy. 752s Preparing to unpack .../62-python3-pluggy_1.4.0-1_all.deb ... 752s Unpacking python3-pluggy (1.4.0-1) ... 752s Selecting previously unselected package python3-pytest. 752s Preparing to unpack .../63-python3-pytest_8.0.2-1_all.deb ... 752s Unpacking python3-pytest (8.0.2-1) ... 752s Selecting previously unselected package tex-common. 752s Preparing to unpack .../64-tex-common_6.18_all.deb ... 752s Unpacking tex-common (6.18) ... 752s Selecting previously unselected package noweb. 752s Preparing to unpack .../65-noweb_2.12-4_ppc64el.deb ... 752s Unpacking noweb (2.12-4) ... 752s Selecting previously unselected package autopkgtest-satdep. 752s Preparing to unpack .../66-2-autopkgtest-satdep.deb ... 752s Unpacking autopkgtest-satdep (0) ... 752s Setting up dh-python (6.20231223ubuntu2) ... 753s Setting up python3-iniconfig (1.1.1-2) ... 753s Setting up libarchive-zip-perl (1.68-1) ... 753s Setting up libdebhelper-perl (13.14.1ubuntu5) ... 753s Setting up m4 (1.4.19-4) ... 753s Setting up python3-all (3.12.2-0ubuntu1) ... 753s Setting up libgomp1:ppc64el (14-20240315-1ubuntu1) ... 753s Setting up libpython3.12t64:ppc64el (3.12.2-4build3) ... 753s Setting up tex-common (6.18) ... 753s update-language: texlive-base not installed and configured, doing nothing! 753s Setting up autotools-dev (20220109.1) ... 753s Setting up python3-packaging (23.2-1) ... 753s Setting up libexpat1-dev:ppc64el (2.6.1-2) ... 753s Setting up libquadmath0:ppc64el (14-20240315-1ubuntu1) ... 753s Setting up libmpc3:ppc64el (1.3.1-1) ... 753s Setting up libatomic1:ppc64el (14-20240315-1ubuntu1) ... 753s Setting up autopoint (0.21-14ubuntu1) ... 753s Setting up autoconf (2.71-3) ... 753s Setting up python3-pluggy (1.4.0-1) ... 753s Setting up libubsan1:ppc64el (14-20240315-1ubuntu1) ... 753s Setting up zlib1g-dev:ppc64el (1:1.3.dfsg-3.1ubuntu1) ... 753s Setting up dwz (0.15-1build5) ... 753s Setting up libasan8:ppc64el (14-20240315-1ubuntu1) ... 753s Setting up debugedit (1:5.0-5build1) ... 753s Setting up libsub-override-perl (0.10-1) ... 753s Setting up iconx (9.4.3-7ubuntu1) ... 753s Setting up libtsan2:ppc64el (14-20240315-1ubuntu1) ... 753s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 753s Setting up libisl23:ppc64el (0.26-3) ... 753s Setting up cpp-13-powerpc64le-linux-gnu (13.2.0-21ubuntu1) ... 753s Setting up noweb (2.12-4) ... 753s Setting up libcc1-0:ppc64el (14-20240315-1ubuntu1) ... 753s Setting up liblsan0:ppc64el (14-20240315-1ubuntu1) ... 753s Setting up libitm1:ppc64el (14-20240315-1ubuntu1) ... 753s Setting up cpp-powerpc64le-linux-gnu (4:13.2.0-7ubuntu1) ... 753s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 753s Setting up automake (1:1.16.5-1.3ubuntu1) ... 753s update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode 753s Setting up libfile-stripnondeterminism-perl (1.13.1-1) ... 753s Setting up gettext (0.21-14ubuntu1) ... 753s Setting up cpp-13 (13.2.0-21ubuntu1) ... 753s Setting up python3-pytest (8.0.2-1) ... 754s Setting up libpython3.12-dev:ppc64el (3.12.2-4build3) ... 754s Setting up intltool-debian (0.35.0+20060710.6) ... 754s Setting up python3.12-dev (3.12.2-4build3) ... 754s Setting up libjs-sphinxdoc (7.2.6-6) ... 754s Setting up dh-strip-nondeterminism (1.13.1-1) ... 754s Setting up libgcc-13-dev:ppc64el (13.2.0-21ubuntu1) ... 754s Setting up cpp (4:13.2.0-7ubuntu1) ... 754s Setting up libstdc++-13-dev:ppc64el (13.2.0-21ubuntu1) ... 754s Setting up libpython3-dev:ppc64el (3.12.2-0ubuntu1) ... 754s Setting up po-debconf (1.0.21+nmu1) ... 754s Setting up libpython3-all-dev:ppc64el (3.12.2-0ubuntu1) ... 754s Setting up gcc-13-powerpc64le-linux-gnu (13.2.0-21ubuntu1) ... 754s Setting up python3-dev (3.12.2-0ubuntu1) ... 754s Setting up gcc-13 (13.2.0-21ubuntu1) ... 754s Setting up python3-all-dev (3.12.2-0ubuntu1) ... 754s Setting up libtool (2.4.7-7) ... 754s Setting up g++-13-powerpc64le-linux-gnu (13.2.0-21ubuntu1) ... 754s Setting up dh-autoreconf (20) ... 754s Setting up gcc-powerpc64le-linux-gnu (4:13.2.0-7ubuntu1) ... 754s Setting up g++-powerpc64le-linux-gnu (4:13.2.0-7ubuntu1) ... 754s Setting up g++-13 (13.2.0-21ubuntu1) ... 754s Setting up debhelper (13.14.1ubuntu5) ... 754s Setting up gcc (4:13.2.0-7ubuntu1) ... 754s Setting up g++ (4:13.2.0-7ubuntu1) ... 754s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 754s Setting up build-essential (12.10ubuntu1) ... 754s Setting up pybuild-plugin-autopkgtest (6.20231223ubuntu2) ... 754s Setting up autopkgtest-satdep (0) ... 754s Processing triggers for man-db (2.12.0-3build4) ... 755s Processing triggers for install-info (7.1-3build1) ... 756s Processing triggers for libc-bin (2.39-0ubuntu6) ... 758s (Reading database ... 115998 files and directories currently installed.) 758s Removing autopkgtest-satdep (0) ... 759s autopkgtest [05:45:14]: test pybuild-autopkgtest: pybuild-autopkgtest 759s autopkgtest [05:45:14]: test pybuild-autopkgtest: [----------------------- 759s pybuild-autopkgtest 760s I: pybuild base:305: cd /tmp/autopkgtest.Q0lQjn/autopkgtest_tmp/build; python3.12 -m pytest -v TestPyCIFRW.py 760s ============================= test session starts ============================== 760s platform linux -- Python 3.12.2, pytest-8.0.2, pluggy-1.4.0 -- /usr/bin/python3.12 760s cachedir: .pytest_cache 760s rootdir: /tmp/autopkgtest.Q0lQjn/autopkgtest_tmp/build 760s collecting ... collected 182 items 760s 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 760s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 760s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 760s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 760s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 760s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 760s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 760s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 760s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 760s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 760s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 760s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 760s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 760s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 760s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 760s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 760s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 760s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 760s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 760s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 760s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 760s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 760s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 760s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 760s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 760s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 760s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 760s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 760s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 760s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 760s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 760s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 760s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 760s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 760s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 760s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 760s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 760s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 760s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 760s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 760s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 760s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 760s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 760s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 760s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 760s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 760s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 760s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 760s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 760s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 760s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 760s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 760s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 760s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 760s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 760s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 760s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 760s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 760s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 760s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 760s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 760s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 760s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 760s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 760s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 760s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 760s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 760s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 760s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 760s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 760s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 760s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 760s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 760s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 760s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 760s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 760s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 760s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 760s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 760s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 760s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 760s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 760s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 760s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 760s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 760s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 760s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 760s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 760s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 760s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 760s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 760s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 760s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 760s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 760s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 766s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 775s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 780s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 780s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 781s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 781s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 781s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 781s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 781s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 782s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 782s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 782s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 782s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 782s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 783s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 783s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 783s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 783s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 784s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 784s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 784s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 784s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 784s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 784s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 784s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 784s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 784s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 785s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 786s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 786s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 787s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 788s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 789s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 790s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 791s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 791s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 792s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 793s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 794s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 794s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 795s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 796s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 797s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 797s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 800s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 806s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 810s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 813s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 817s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 821s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 826s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 829s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 834s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 837s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 841s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 844s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 848s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 848s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 852s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 855s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 860s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 864s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 868s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 871s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 875s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 879s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 883s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 887s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 892s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 896s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 900s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 903s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 908s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 908s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 908s 908s =============================== warnings summary =============================== 908s TestPyCIFRW.py: 18 warnings 908s :8: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 908s 908s TestPyCIFRW.py: 10196 warnings 908s /usr/lib/python3/dist-packages/CifFile/drel/drel_runtime.py:74: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 908s return numpy.matrix(input_arg),True 908s 908s TestPyCIFRW.py: 4975 warnings 908s /usr/lib/python3/dist-packages/numpy/matrixlib/defmatrix.py:69: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 908s return matrix(data, dtype=dtype, copy=False) 908s 908s TestPyCIFRW.py: 20 warnings 908s :3: PendingDeprecationWarning: the matrix subclass is not the recommended way to represent matrices or deal with linear algebra (see https://docs.scipy.org/doc/numpy/user/numpy-for-matlab-users.html). Please adjust your code to use regular ndarray. 908s 908s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 908s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 148.11s (0:02:28) ===== 908s autopkgtest [05:47:43]: test pybuild-autopkgtest: -----------------------] 909s pybuild-autopkgtest PASS 909s autopkgtest [05:47:44]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 909s autopkgtest [05:47:44]: @@@@@@@@@@@@@@@@@@@@ summary 909s command1 PASS 909s pybuild-autopkgtest PASS 921s Creating nova instance adt-noble-ppc64el-pycifrw-20240327-053235-juju-7f2275-prod-proposed-migration-environment-2-4274cf8e-e06b-4712-a0a6-3ac05bf545ce from image adt/ubuntu-noble-ppc64el-server-20240326.img (UUID a856d654-cf86-4db9-9789-e03c818e8ed3)...